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+      <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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@@ -970,6 +968,7 @@ <h1>pymatgen<a class="headerlink" href="#pymatgen" title="Link to this heading">
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@@ -4055,6 +4053,7 @@ <h1>pymatgen<a class="headerlink" href="#pymatgen" title="Link to this heading">
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@@ -4174,6 +4173,7 @@ <h1>pymatgen<a class="headerlink" href="#pymatgen" title="Link to this heading">
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+<li class="toctree-l7"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir"><code class="docutils literal notranslate"><span class="pre">VaspDir</span></code></a></li>
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@@ -4289,7 +4289,6 @@ <h1>pymatgen<a class="headerlink" href="#pymatgen" title="Link to this heading">
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.adf.AdfTask.operations"><code class="docutils literal notranslate"><span class="pre">AdfTask.operations</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.adf.is_numeric"><code class="docutils literal notranslate"><span class="pre">is_numeric()</span></code></a></li>
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 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.html#module-pymatgen.io.ase">pymatgen.io.ase module</a><ul>
diff --git a/docs/pymatgen.alchemy.html b/docs/pymatgen.alchemy.html
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diff --git a/docs/pymatgen.analysis.chemenv.connectivity.html b/docs/pymatgen.analysis.chemenv.connectivity.html
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diff --git a/docs/pymatgen.analysis.chemenv.html b/docs/pymatgen.analysis.chemenv.html
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diff --git a/docs/pymatgen.analysis.chemenv.utils.html b/docs/pymatgen.analysis.chemenv.utils.html
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   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.analysis.diffraction package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.diffraction.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.analysis.elasticity.html b/docs/pymatgen.analysis.elasticity.html
index fa43589410f..efda92ae171 100644
--- a/docs/pymatgen.analysis.elasticity.html
+++ b/docs/pymatgen.analysis.elasticity.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.analysis.elasticity package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.elasticity.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.analysis.ferroelectricity.html b/docs/pymatgen.analysis.ferroelectricity.html
index ae387dbd3bb..e402c7721ee 100644
--- a/docs/pymatgen.analysis.ferroelectricity.html
+++ b/docs/pymatgen.analysis.ferroelectricity.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.analysis.ferroelectricity package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.ferroelectricity.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.analysis.gb.html b/docs/pymatgen.analysis.gb.html
index 07eb4977b79..ebe1f830a50 100644
--- a/docs/pymatgen.analysis.gb.html
+++ b/docs/pymatgen.analysis.gb.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.analysis.gb package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.gb.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.analysis.html b/docs/pymatgen.analysis.html
index 9d0716c3dd2..89cf3ad61c3 100644
--- a/docs/pymatgen.analysis.html
+++ b/docs/pymatgen.analysis.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.analysis namespace &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
@@ -661,6 +659,7 @@
 <li><a class="reference internal" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.amount_tol"><code class="docutils literal notranslate"><span class="pre">CompoundPhaseDiagram.amount_tol</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.as_dict"><code class="docutils literal notranslate"><span class="pre">CompoundPhaseDiagram.as_dict()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.from_dict"><code class="docutils literal notranslate"><span class="pre">CompoundPhaseDiagram.from_dict()</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.num2str"><code class="docutils literal notranslate"><span class="pre">CompoundPhaseDiagram.num2str()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.transform_entries"><code class="docutils literal notranslate"><span class="pre">CompoundPhaseDiagram.transform_entries()</span></code></a></li>
 </ul>
 </li>
@@ -6262,7 +6261,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 of single sites in molecules and structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReal">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3513-L3581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3559-L3627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine coordination number using Brunner’s algorithm which counts the
 atoms that are within the largest gap in differences in real space
@@ -6280,7 +6279,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReal.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3548-L3581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3594-L3627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6332,7 +6331,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReciprocal">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3362-L3429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3408-L3475"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine coordination number using Brunner’s algorithm which counts the
 atoms that are within the largest gap in differences in real space
@@ -6350,7 +6349,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReciprocal.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3397-L3429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3443-L3475"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6401,7 +6400,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNRelative">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNRelative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3437-L3505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNRelative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3483-L3551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine coordination number using Brunner’s algorithm which counts the
 atoms that are within the largest gap in differences in real space
@@ -6419,7 +6418,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNRelative.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3472-L3505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3518-L3551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6471,7 +6470,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNN_real">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_real</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3584-L3586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_real" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_real</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3630-L3632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_real" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.BrunnerNNReal" title="pymatgen.analysis.local_env.BrunnerNNReal"><code class="xref py py-class docutils literal notranslate"><span class="pre">BrunnerNNReal</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6487,7 +6486,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNN_reciprocal">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3432-L3434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_reciprocal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3478-L3480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_reciprocal" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal" title="pymatgen.analysis.local_env.BrunnerNNReciprocal"><code class="xref py py-class docutils literal notranslate"><span class="pre">BrunnerNNReciprocal</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6503,7 +6502,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNN_relative">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_relative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3508-L3510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_relative" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_relative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3554-L3556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_relative" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.BrunnerNNRelative" title="pymatgen.analysis.local_env.BrunnerNNRelative"><code class="xref py py-class docutils literal notranslate"><span class="pre">BrunnerNNRelative</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6519,7 +6518,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentBondNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1558-L1703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentBondNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1577-L1722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and bond orders using built-in
 pymatgen.Molecule CovalentBond functionality.</p>
@@ -6549,7 +6548,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.get_bonded_structure">
-<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1641-L1665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_bonded_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1660-L1684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_bonded_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain a MoleculeGraph object using this NearNeighbor class.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6571,7 +6570,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1604-L1639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1623-L1658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites and weights (orders) of bonds for a given
 atom.</p>
 <dl class="field-list simple">
@@ -6590,7 +6589,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.get_nn_shell_info">
-<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1667-L1703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_nn_shell_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1686-L1722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_nn_shell_info" title="Link to this definition"></a></dt>
 <dd><p>Get a certain nearest neighbor shell for a certain site.</p>
 <p>Determines all non-backtracking paths through the neighbor network
 computed by <cite>get_nn_info</cite>. The weight is determined by multiplying
@@ -6651,7 +6650,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2NN</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4275-L4365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2NN</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4321-L4411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Performs a topological analysis using critic2 to obtain neighbor information, using a
 sum of atomic charge densities. If an actual charge density is available (e.g. from a
@@ -6672,7 +6671,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.get_bonded_structure">
-<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4315-L4341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_bonded_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4361-L4387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_bonded_structure" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -6691,7 +6690,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4343-L4365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4389-L4411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6742,7 +6741,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CrystalNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weighted_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_cutoffs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_diff_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">porous_adjustment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fingerprint_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3763-L4103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CrystalNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weighted_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_cutoffs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_diff_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">porous_adjustment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fingerprint_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3809-L4149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>This is a custom near-neighbor method intended for use in all kinds of periodic structures
 (metals, minerals, porous structures, etc). It is based on a Voronoi algorithm and uses the
@@ -6795,7 +6794,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.NNData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NNData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_nninfo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_nninfo</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3777-L3780"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NNData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_nninfo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_nninfo</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3823-L3826"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of NNData(all_nninfo, cn_weights, cn_nninfo)</p>
 <dl class="py attribute">
@@ -6820,7 +6819,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_cn">
-<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4010-L4035"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4056-L4081"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number, CN, of site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6850,7 +6849,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_cn_dict">
-<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4037-L4054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4083-L4100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn_dict" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number, CN, of each element bonded to site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6874,7 +6873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_nn_data">
-<span class="sig-name descname"><span class="pre">get_nn_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3879-L4008"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3925-L4054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_data" title="Link to this definition"></a></dt>
 <dd><p>The main logic of the method to compute near neighbor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6900,7 +6899,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3844-L3877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3890-L3923"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6952,7 +6951,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.transform_to_length">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">transform_to_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nn_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4085-L4103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.transform_to_length" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">transform_to_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nn_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4131-L4149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.transform_to_length" title="Link to this definition"></a></dt>
 <dd><p>Given NNData, transforms data to the specified fingerprint length.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6968,7 +6967,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CutOffDictNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cut_off_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4165-L4272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CutOffDictNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cut_off_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4211-L4318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>A basic NN class using a dictionary of fixed cut-off distances.
 Only pairs of elements listed in the cut-off dictionary are considered
@@ -7008,7 +7007,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.from_preset">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_preset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">preset</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4222-L4238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.from_preset" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_preset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">preset</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4268-L4284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.from_preset" title="Link to this definition"></a></dt>
 <dd><p>Initialize a CutOffDictNN according to a preset set of cutoffs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7023,7 +7022,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4240-L4272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4286-L4318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -7074,7 +7073,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EconNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_fictive_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3589-L3701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EconNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_fictive_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3635-L3747"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determines the average effective coordination number for each cation in a
 given structure using Hoppe’s algorithm.</p>
@@ -7110,7 +7109,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3648-L3701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L3694-L3747"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -7162,7 +7161,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.IsayevNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsayevNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">targets</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">13.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_pathological</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_nn_info</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_adj_neighbors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1043-L1153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsayevNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">targets</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">13.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_pathological</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_nn_info</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_adj_neighbors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1064-L1174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.VoronoiNN" title="pymatgen.analysis.local_env.VoronoiNN"><code class="xref py py-class docutils literal notranslate"><span class="pre">VoronoiNN</span></code></a></p>
 <p>Uses the algorithm defined in 10.1038/ncomms15679.</p>
 <p>Sites are considered neighbors if (i) they share a Voronoi facet and (ii) the
@@ -7183,7 +7182,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.IsayevNN.get_all_nn_info">
-<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1102-L1112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN.get_all_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1123-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN.get_all_nn_info" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure.</p>
@@ -7197,7 +7196,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.IsayevNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1079-L1100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1100-L1121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor site information.</p>
 <p>Gets the associated image locations and weights of the site with index n
 in structure using Voronoi decomposition and distance cutoff.</p>
@@ -7227,7 +7226,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JmolNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_bond_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1188-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JmolNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_bond_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1209-L1321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and coordination number using an emulation
 of Jmol’s default autoBond() algorithm. This version of the algorithm
@@ -7260,7 +7259,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN.get_max_bond_distance">
-<span class="sig-name descname"><span class="pre">get_max_bond_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el1_sym</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el2_sym</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1249-L1260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.get_max_bond_distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_max_bond_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el1_sym</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el2_sym</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1268-L1279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.get_max_bond_distance" title="Link to this definition"></a></dt>
 <dd><p>Use Jmol algorithm to determine bond length from atomic parameters.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7280,7 +7279,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1262-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1281-L1321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n using the bond identification
 algorithm underlying Jmol.</p>
@@ -7334,17 +7333,16 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LocalStructOrderParams</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">types</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-10.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2127-L3359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LocalStructOrderParams</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-10.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2146-L3405"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class permits the calculation of various types of local
 structure order parameters.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>types</strong> (<em>[</em><em>string</em><em>]</em>) – <p>list of strings representing the types of
-order parameters to be calculated. Note that multiple
-mentions of the same type may occur. Currently available
-types recognize following environments:</p>
+<li><p><strong>types</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – <p>the types of order parameters to be calculated.
+Note that multiple mentions of the same type may occur.
+Currently available types recognize following environments:</p>
 <blockquote>
 <div><dl class="simple">
 <dt>”cn”: simple coordination number—normalized</dt><dd><p>if desired;</p>
@@ -7406,8 +7404,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>”sq_pyr_legacy”: square pyramids (legacy);</p>
 </div></blockquote>
 </p></li>
-<li><p><strong>parameters</strong> (<em>[</em><em>dict</em><em>]</em>) – <p>list of dictionaries
-that store float-type parameters associated with the
+<li><p><strong>parameters</strong> (<em>list</em><em>[</em><em>dict</em><em>]</em>) – <p>float-type parameters associated with the
 definitions of the different order parameters
 (length of list = number of OPs). If an entry
 is None, default values are used that are read from
@@ -7471,7 +7468,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.compute_trigonometric_terms">
-<span class="sig-name descname"><span class="pre">compute_trigonometric_terms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2370-L2404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.compute_trigonometric_terms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_trigonometric_terms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2396-L2430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.compute_trigonometric_terms" title="Link to this definition"></a></dt>
 <dd><p>Compute trigonometric terms that are required to calculate
 bond orientational order parameters using internal variables.</p>
 <dl class="field-list simple">
@@ -7495,7 +7492,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters">
-<span class="sig-name descname"><span class="pre">get_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_neighs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_spec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2786-L3359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_neighs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2811-L3405"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters" title="Link to this definition"></a></dt>
 <dd><p>Compute all order parameters of site n.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7551,12 +7548,10 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_parameters">
-<span class="sig-name descname"><span class="pre">get_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2768-L2784"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_parameters" title="Link to this definition"></a></dt>
-<dd><p>Get list of floats that represents
-the parameters associated
-with calculation of the order
-parameter that was defined at the index provided.
-Attention: the parameters do not need to equal those originally
+<span class="sig-name descname"><span class="pre">get_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2794-L2809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_parameters" title="Link to this definition"></a></dt>
+<dd><p>Get parameters associated with calculation of the order
+parameter that was defined at the index provided.</p>
+<p>Attention: the parameters do not need to equal those originally
 inputted because of processing out of efficiency reasons.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7566,14 +7561,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dd class="field-even"><p>parameters of a given OP.</p>
 </dd>
 <dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>list[float]</p>
+<dd class="field-odd"><p>dict[str, float]</p>
 </dd>
 </dl>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_q2">
-<span class="sig-name descname"><span class="pre">get_q2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2406-L2471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_q2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2432-L2497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q2" title="Link to this definition"></a></dt>
 <dd><p>Calculates the value of the bond orientational order parameter of
 weight l=2. If the function is called with non-empty lists of
 polar and azimuthal angles the corresponding trigonometric terms
@@ -7601,7 +7596,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_q4">
-<span class="sig-name descname"><span class="pre">get_q4</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2473-L2580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_q4</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2499-L2606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q4" title="Link to this definition"></a></dt>
 <dd><p>Calculates the value of the bond orientational order parameter of
 weight l=4. If the function is called with non-empty lists of
 polar and azimuthal angles the corresponding trigonometric terms
@@ -7629,7 +7624,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_q6">
-<span class="sig-name descname"><span class="pre">get_q6</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2582-L2751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_q6</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2608-L2777"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q6" title="Link to this definition"></a></dt>
 <dd><p>Calculates the value of the bond orientational order parameter of
 weight l=6. If the function is called with non-empty lists of
 polar and azimuthal angles the corresponding trigonometric terms
@@ -7657,7 +7652,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_type">
-<span class="sig-name descname"><span class="pre">get_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2753-L2766"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2779-L2792"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_type" title="Link to this definition"></a></dt>
 <dd><p>Get type of order parameter at the index provided and
 represented by a short string.</p>
 <dl class="field-list simple">
@@ -7691,7 +7686,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumDistanceNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumDistanceNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">get_all_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1305-L1395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumDistanceNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">get_all_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1324-L1414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and coordination number using the
 nearest neighbor(s) at distance, d_min, plus all neighbors
@@ -7724,7 +7719,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumDistanceNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1352-L1395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1371-L1414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n using the closest neighbor
 distance-based method.</p>
@@ -7777,7 +7772,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumOKeeffeNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumOKeeffeNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1706-L1797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumOKeeffeNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1725-L1816"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and coordination number using the
 neighbor(s) at closest relative distance, d_min_OKeffee, plus some
@@ -7809,7 +7804,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumOKeeffeNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1751-L1797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1770-L1816"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n using the closest relative
 neighbor distance-based method with O’Keeffe parameters.</p>
@@ -7863,7 +7858,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumVIRENN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumVIRENN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1800-L1874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumVIRENN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1819-L1893"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and coordination number using the
 neighbor(s) at closest relative distance, d_min_VIRE, plus some
@@ -7882,7 +7877,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumVIRENN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1836-L1874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1855-L1893"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n using the closest relative
 neighbor distance-based method with VIRE atomic/ionic radii.</p>
@@ -7936,7 +7931,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NearNeighbors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L242-L668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NearNeighbors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L241-L689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Base class to determine near neighbors that typically include nearest
 neighbors and others that are within some tolerable distance.</p>
@@ -7955,7 +7950,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_all_nn_info">
-<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L403-L413"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_all_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L422-L432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_all_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get a listing of all neighbors for all sites in a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7973,7 +7968,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_bonded_structure">
-<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L583-L631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_bonded_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L602-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_bonded_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain a StructureGraph object using this NearNeighbor class. Requires pip install networkx.</p>
 <p>NOTE: The StructureGraph will not contain sites or bonds that are equivalent under lattice
 vector translations. For more details please see the following discussion:
@@ -8005,7 +8000,9 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_cn">
-<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L284-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_cn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">False</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L303-L330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_cn" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py">
+<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">True</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span></dt>
 <dd><p>Get coordination number, CN, of site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8033,7 +8030,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_cn_dict">
-<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L313-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_cn_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L332-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_cn_dict" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number, CN, of each element bonded to site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8057,7 +8054,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_local_order_parameters">
-<span class="sig-name descname"><span class="pre">get_local_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L633-L668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_local_order_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_local_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L652-L689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_local_order_parameters" title="Link to this definition"></a></dt>
 <dd><p>Calculate those local structure order parameters for
 the given site whose ideal CN corresponds to the
 underlying motif (e.g., CN=4, then calculate the
@@ -8085,7 +8082,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_nn">
-<span class="sig-name descname"><span class="pre">get_nn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L343-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L362-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn" title="Link to this definition"></a></dt>
 <dd><p>Get near neighbors of site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8106,7 +8103,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_nn_images">
-<span class="sig-name descname"><span class="pre">get_nn_images</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L369-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_images" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_images</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L388-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_images" title="Link to this definition"></a></dt>
 <dd><p>Get image location of all near neighbors of site with index n in
 structure.</p>
 <dl class="field-list simple">
@@ -8132,7 +8129,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L384-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L403-L420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n.</p>
 <dl class="field-list simple">
@@ -8162,7 +8159,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_nn_shell_info">
-<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L415-L456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_shell_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L434-L475"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_shell_info" title="Link to this definition"></a></dt>
 <dd><p>Get a certain nearest neighbor shell for a certain site.</p>
 <p>Determines all non-backtracking paths through the neighbor network
 computed by <cite>get_nn_info</cite>. The weight is determined by multiplying
@@ -8197,7 +8194,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_weights_of_nn_sites">
-<span class="sig-name descname"><span class="pre">get_weights_of_nn_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L356-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_weights_of_nn_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_weights_of_nn_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L375-L386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_weights_of_nn_sites" title="Link to this definition"></a></dt>
 <dd><p>Get weight associated with each near neighbor of site with
 index n in structure.</p>
 <dl class="field-list simple">
@@ -8244,7 +8241,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OpenBabelNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1398-L1555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OpenBabelNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1417-L1574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and bond orders using OpenBabel API.</p>
 <p>NOTE: This strategy is only appropriate for molecules, and not for
@@ -8272,7 +8269,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.get_bonded_structure">
-<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1494-L1517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_bonded_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1513-L1536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_bonded_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain a MoleculeGraph object using this NearNeighbor
 class. Requires the optional dependency networkx
 (pip install networkx).</p>
@@ -8296,7 +8293,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1445-L1492"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1464-L1511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites and weights (orders) of bonds for a given
 atom.</p>
 <dl class="field-list simple">
@@ -8318,7 +8315,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.get_nn_shell_info">
-<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1519-L1555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_nn_shell_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1538-L1574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_nn_shell_info" title="Link to this definition"></a></dt>
 <dd><p>Get a certain nearest neighbor shell for a certain site.</p>
 <p>Determines all non-backtracking paths through the neighbor network
 computed by <cite>get_nn_info</cite>. The weight is determined by multiplying
@@ -8379,7 +8376,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ValenceIonicRadiusEvaluator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L67-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ValenceIonicRadiusEvaluator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L66-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Computes site valences and ionic radii for a structure using bond valence
 analyzer.</p>
@@ -8410,7 +8407,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">targets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">13.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_pathological</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'solid_angle'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_nn_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_adj_neighbors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L671-L1040"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">targets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">13.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_pathological</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'solid_angle'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_nn_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_adj_neighbors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L692-L1061"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Uses a Voronoi algorithm to determine near neighbors for each site in a
 structure.</p>
@@ -8433,7 +8430,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.get_all_nn_info">
-<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L996-L1005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_all_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1017-L1026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_all_nn_info" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure.</p>
@@ -8446,7 +8443,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.get_all_voronoi_polyhedra">
-<span class="sig-name descname"><span class="pre">get_all_voronoi_polyhedra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L782-L844"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_all_voronoi_polyhedra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_voronoi_polyhedra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L803-L865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_all_voronoi_polyhedra" title="Link to this definition"></a></dt>
 <dd><p>Get the Voronoi polyhedra for all site in a simulation cell.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8476,7 +8473,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L976-L994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L997-L1015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure
 using Voronoi decomposition.</p>
@@ -8503,7 +8500,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.get_voronoi_polyhedra">
-<span class="sig-name descname"><span class="pre">get_voronoi_polyhedra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L728-L780"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_voronoi_polyhedra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_voronoi_polyhedra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L749-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_voronoi_polyhedra" title="Link to this definition"></a></dt>
 <dd><p>Get a weighted polyhedra around a site.</p>
 <p>See ref: A Proposed Rigorous Definition of Coordination Number,
 M. O’Keeffe, Acta Cryst. (1979). A35, 772-775</p>
@@ -8565,7 +8562,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.get_neighbors_of_site_with_index">
-<span class="sig-name descname"><span class="pre">get_neighbors_of_site_with_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">approach</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'min_dist'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2010-L2038"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_neighbors_of_site_with_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_of_site_with_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">approach</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'min_dist'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2029-L2057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_neighbors_of_site_with_index" title="Link to this definition"></a></dt>
 <dd><p>Get the neighbors of a given site using a specific neighbor-finding method.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8589,7 +8586,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.get_okeeffe_distance_prediction">
-<span class="sig-name descname"><span class="pre">get_okeeffe_distance_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1984-L2007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_okeeffe_distance_prediction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_okeeffe_distance_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2003-L2026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_okeeffe_distance_prediction" title="Link to this definition"></a></dt>
 <dd><p>Get an estimate of the bond valence parameter (bond length) using
 the derived parameters from ‘Atoms Sizes and Bond Lengths in Molecules
 and Crystals’ (O’Keeffe &amp; Brese, 1991). The estimate is based on two
@@ -8612,7 +8609,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.get_okeeffe_params">
-<span class="sig-name descname"><span class="pre">get_okeeffe_params</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1962-L1981"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_okeeffe_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_okeeffe_params</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1981-L2000"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_okeeffe_params" title="Link to this definition"></a></dt>
 <dd><p>Get the elemental parameters related to atom size and electronegativity which are
 used for estimating bond-valence parameters (bond length) of pairs of atoms on the
 basis of data provided in ‘Atoms Sizes and Bond Lengths in Molecules and Crystals’
@@ -8632,7 +8629,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.gramschmidt">
-<span class="sig-name descname"><span class="pre">gramschmidt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vin</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uin</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2109-L2124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.gramschmidt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gramschmidt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vin</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uin</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2128-L2143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.gramschmidt" title="Link to this definition"></a></dt>
 <dd><p>Get that part of the first input vector
 that is orthogonal to the second input vector.
 The output vector is not normalized.</p>
@@ -8648,7 +8645,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.metal_edge_extender">
-<span class="sig-name descname"><span class="pre">metal_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('Li',</span> <span class="pre">'Mg',</span> <span class="pre">'Ca',</span> <span class="pre">'Zn',</span> <span class="pre">'B',</span> <span class="pre">'Al')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinators</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('O',</span> <span class="pre">'N',</span> <span class="pre">'F',</span> <span class="pre">'S',</span> <span class="pre">'Cl')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4393-L4465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.metal_edge_extender" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">metal_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('Li',</span> <span class="pre">'Mg',</span> <span class="pre">'Ca',</span> <span class="pre">'Zn',</span> <span class="pre">'B',</span> <span class="pre">'Al')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinators</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('O',</span> <span class="pre">'N',</span> <span class="pre">'F',</span> <span class="pre">'S',</span> <span class="pre">'Cl')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4439-L4511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.metal_edge_extender" title="Link to this definition"></a></dt>
 <dd><p>Identify and add missed coordinate bond edges for metals.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8684,7 +8681,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.oxygen_edge_extender">
-<span class="sig-name descname"><span class="pre">oxygen_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4368-L4390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.oxygen_edge_extender" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxygen_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L4414-L4436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.oxygen_edge_extender" title="Link to this definition"></a></dt>
 <dd><p>Identify and add missed O-C or O-H bonds. This is particularly
 important when oxygen is forming three bonds, e.g. in H3O+ or XOH2+.
 See <a class="reference external" href="https://github.com/materialsproject/pymatgen/pull/2903">https://github.com/materialsproject/pymatgen/pull/2903</a> for details.</p>
@@ -8703,7 +8700,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.site_is_of_motif_type">
-<span class="sig-name descname"><span class="pre">site_is_of_motif_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">approach</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'min_dist'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2041-L2106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.site_is_of_motif_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">site_is_of_motif_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">approach</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'min_dist'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L2060-L2125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.site_is_of_motif_type" title="Link to this definition"></a></dt>
 <dd><p>Get the motif type of the site with index n in structure struct;
 currently featuring “tetrahedral”, “octahedral”, “bcc”, and “cp”
 (close-packed: fcc and hcp) as well as “square pyramidal” and
@@ -8738,7 +8735,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.solid_angle">
-<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1909-L1942"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.solid_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1928-L1961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.solid_angle" title="Link to this definition"></a></dt>
 <dd><p>Helper method to calculate the solid angle of a set of coords from the
 center.</p>
 <dl class="field-list simple">
@@ -8756,7 +8753,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.vol_tetra">
-<span class="sig-name descname"><span class="pre">vol_tetra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vt1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt4</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1945-L1959"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.vol_tetra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_tetra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vt1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt4</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/local_env.py#L1964-L1978"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.vol_tetra" title="Link to this definition"></a></dt>
 <dd><p>Calculate the volume of a tetrahedron, given the four vertices of vt1,
 vt2, vt3 and vt4.</p>
 <dl class="field-list simple">
@@ -9778,7 +9775,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines tools to generate and analyze phase diagrams.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompoundPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminal_compositions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize_terminal_compositions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1442-L1537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompoundPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminal_compositions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize_terminal_compositions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1442-L1565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhaseDiagram</span></code></a></p>
 <p>Generates phase diagrams from compounds as terminations instead of
 elements.</p>
@@ -9807,13 +9804,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1516-L1524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1544-L1552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of CompoundPhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1526-L1537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1554-L1565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of CompoundPhaseDiagram.</p>
@@ -9824,9 +9821,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 </dd></dl>
 
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.num2str">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num2str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">num</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1474-L1500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.num2str" title="Link to this definition"></a></dt>
+<dd><p>Convert number to a list of letter(s). First letter must be <cite>f</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><p><strong>int</strong> (<em>num</em>) – Number to convert</p>
+</dd>
+<dt class="field-even">Return type<span class="colon">:</span></dt>
+<dd class="field-even"><p>str</p>
+</dd>
+</dl>
+<p>:return Converted string</p>
+</dd></dl>
+
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.transform_entries">
-<span class="sig-name descname"><span class="pre">transform_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminal_compositions</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1474-L1514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.transform_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminal_compositions</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1502-L1542"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.transform_entries" title="Link to this definition"></a></dt>
 <dd><p>Method to transform all entries to the composition coordinate in the
 terminal compositions. If the entry does not fall within the space
 defined by the terminal compositions, they are excluded. For example,
@@ -10066,7 +10078,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phasediagram</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ternary_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'2d'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'3d'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2d'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">plotkwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2130-L3755"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phasediagram</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ternary_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'2d'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'3d'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2d'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">plotkwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2158-L3792"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A plotting class for compositional phase diagrams.</p>
 <p>To use, initialize this class with a PhaseDiagram object containing 1-4 components
@@ -10102,7 +10114,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.get_chempot_range_map_plot">
-<span class="sig-name descname"><span class="pre">get_chempot_range_map_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2386-L2488"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_chempot_range_map_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chempot_range_map_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2414-L2516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_chempot_range_map_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a plot of the chemical potential range _map. Currently works
 only for 3-component PDs.</p>
 <p>Note: this functionality is now included in the ChemicalPotentialDiagram
@@ -10129,7 +10141,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.get_contour_pd_plot">
-<span class="sig-name descname"><span class="pre">get_contour_pd_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2490-L2522"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_contour_pd_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_contour_pd_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2518-L2550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_contour_pd_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot a contour phase diagram plot, where phase triangles are colored
 according to degree of instability by interpolation. Currently only
 works for 3-component phase diagrams.</p>
@@ -10142,7 +10154,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">process_attributes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_uncertainties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">highlight_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Collection</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2186-L2266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">process_attributes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_uncertainties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">highlight_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Collection</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2214-L2294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -10205,7 +10217,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.plot_chempot_range_map">
-<span class="sig-name descname"><span class="pre">plot_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2368-L2384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.plot_chempot_range_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2396-L2412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.plot_chempot_range_map" title="Link to this definition"></a></dt>
 <dd><p>Plot the chemical potential range _map using matplotlib. Currently works only for
 3-component PDs. This shows the plot but does not return it.</p>
 <p>Note: this functionality is now included in the ChemicalPotentialDiagram
@@ -10226,7 +10238,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.plot_element_profile">
-<span class="sig-name descname"><span class="pre">plot_element_profile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_label_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2303-L2366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.plot_element_profile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_element_profile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_label_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2331-L2394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.plot_element_profile" title="Link to this definition"></a></dt>
 <dd><p>Draw the element profile plot for a composition varying different
 chemical potential of an element.</p>
 <p>X value is the negative value of the chemical potential reference to
@@ -10260,7 +10272,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2268-L2281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2296-L2309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Draw the phase diagram with the provided arguments and display it. This shows
 the figure but does not return it.</p>
 <dl class="field-list simple">
@@ -10275,7 +10287,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.write_image">
-<span class="sig-name descname"><span class="pre">write_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">StringIO</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'svg'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2283-L2301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.write_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">StringIO</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'svg'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2311-L2329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.write_image" title="Link to this definition"></a></dt>
 <dd><p>Directly save the plot to a file. This is a wrapper for calling plt.savefig() or
 fig.write_image(), depending on the backend. For more customization, it is
 recommended to call those methods directly.</p>
@@ -10295,7 +10307,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PatchedPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_all_spaces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1540-L1879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PatchedPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_all_spaces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1568-L1907"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhaseDiagram</span></code></a></p>
 <p>Computing the Convex Hull of a large set of data in multiple dimensions is
 highly expensive. This class acts to breakdown large chemical spaces into
@@ -10383,7 +10395,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1671-L1693"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1699-L1721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Write the entries and elements used to construct the PatchedPhaseDiagram
 to a dictionary.</p>
 <p>NOTE unlike PhaseDiagram the computation involved in constructing the
@@ -10406,7 +10418,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1695-L1717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1723-L1745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstruct PatchedPhaseDiagram from dictionary serialization.</p>
 <p>NOTE unlike PhaseDiagram the computation involved in constructing the
 PatchedPhaseDiagram is not saved on serialization. This is done because
@@ -10428,44 +10440,44 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_all_chempots">
-<span class="sig-name descname"><span class="pre">get_all_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1853-L1855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_all_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1881-L1883"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_all_chempots" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_map">
-<span class="sig-name descname"><span class="pre">get_chempot_range_map</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1869-L1871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chempot_range_map</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1897-L1899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_map" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_stability_phase">
-<span class="sig-name descname"><span class="pre">get_chempot_range_stability_phase</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1877-L1879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_stability_phase" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chempot_range_stability_phase</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1905-L1907"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_stability_phase" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_composition_chempots">
-<span class="sig-name descname"><span class="pre">get_composition_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1849-L1851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_composition_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_composition_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1877-L1879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_composition_chempots" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_critical_compositions">
-<span class="sig-name descname"><span class="pre">get_critical_compositions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1861-L1863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_critical_compositions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_critical_compositions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1889-L1891"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_critical_compositions" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomp_and_e_above_hull">
-<span class="sig-name descname"><span class="pre">get_decomp_and_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1805-L1817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomp_and_e_above_hull" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomp_and_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1833-L1845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomp_and_e_above_hull" title="Link to this definition"></a></dt>
 <dd><p>Same as method on parent class PhaseDiagram except check_stable defaults to False
 for speed. See <a class="reference external" href="https://github.com/materialsproject/pymatgen/issues/2840">https://github.com/materialsproject/pymatgen/issues/2840</a> for details.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomposition">
-<span class="sig-name descname"><span class="pre">get_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1770-L1787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomposition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1798-L1815"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomposition" title="Link to this definition"></a></dt>
 <dd><p>See PhaseDiagram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10483,13 +10495,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_element_profile">
-<span class="sig-name descname"><span class="pre">get_element_profile</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1865-L1867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_element_profile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_profile</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1893-L1895"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_element_profile" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_equilibrium_reaction_energy">
-<span class="sig-name descname"><span class="pre">get_equilibrium_reaction_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1789-L1803"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_equilibrium_reaction_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equilibrium_reaction_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1817-L1831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_equilibrium_reaction_energy" title="Link to this definition"></a></dt>
 <dd><p>See PhaseDiagram.</p>
 <p>NOTE this is only approximately the same as the what we would get
 from <cite>PhaseDiagram</cite> as we make use of the slsqp approach inside
@@ -10507,7 +10519,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_pd_for_entry">
-<span class="sig-name descname"><span class="pre">get_pd_for_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1747-L1768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_pd_for_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pd_for_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1775-L1796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_pd_for_entry" title="Link to this definition"></a></dt>
 <dd><p>Get the possible phase diagrams for an entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10527,19 +10539,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_transition_chempots">
-<span class="sig-name descname"><span class="pre">get_transition_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1857-L1859"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_transition_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_transition_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1885-L1887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_transition_chempots" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.getmu_vertices_stability_phase">
-<span class="sig-name descname"><span class="pre">getmu_vertices_stability_phase</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1873-L1875"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.getmu_vertices_stability_phase" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">getmu_vertices_stability_phase</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1901-L1903"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.getmu_vertices_stability_phase" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.remove_redundant_spaces">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">remove_redundant_spaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spaces</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_all_spaces</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1719-L1732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.remove_redundant_spaces" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">remove_redundant_spaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spaces</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_all_spaces</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1747-L1760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.remove_redundant_spaces" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -11261,14 +11273,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagramError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhaseDiagramError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2028-L2029"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagramError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhaseDiagramError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2056-L2057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagramError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>An exception class for Phase Diagram generation.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.ReactionDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReactionDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_fmt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'%.4f'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1882-L2025"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.ReactionDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReactionDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_fmt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'%.4f'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L1910-L2053"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.ReactionDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Analyzes the possible reactions between a pair of compounds, e.g.
 an electrolyte and an electrode.</p>
@@ -11296,7 +11308,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.ReactionDiagram.get_compound_pd">
-<span class="sig-name descname"><span class="pre">get_compound_pd</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2005-L2025"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.ReactionDiagram.get_compound_pd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_compound_pd</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2033-L2053"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.ReactionDiagram.get_compound_pd" title="Link to this definition"></a></dt>
 <dd><p>Get the CompoundPhaseDiagram object, which can then be used for
 plotting.</p>
 <dl class="field-list simple">
@@ -11370,7 +11382,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.get_facets">
-<span class="sig-name descname"><span class="pre">get_facets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qhull_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">joggle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ConvexHull</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2032-L2047"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.get_facets" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_facets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qhull_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">joggle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ConvexHull</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L2060-L2075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.get_facets" title="Link to this definition"></a></dt>
 <dd><p>Get the simplex facets for the Convex hull.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11393,7 +11405,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.order_phase_diagram">
-<span class="sig-name descname"><span class="pre">order_phase_diagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unstable_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L3813-L3970"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.order_phase_diagram" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order_phase_diagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unstable_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L3850-L4007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.order_phase_diagram" title="Link to this definition"></a></dt>
 <dd><p>Orders the entries (their coordinates) in a phase diagram plot according
 to the user specified ordering.
 Ordering should be given as [‘Up’, ‘Left’, ‘Right’], where Up,
@@ -11430,7 +11442,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.tet_coord">
-<span class="sig-name descname"><span class="pre">tet_coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L3791-L3810"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.tet_coord" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tet_coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L3828-L3847"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.tet_coord" title="Link to this definition"></a></dt>
 <dd><p>Convert a 3D coordinate into a tetrahedron based coordinate system for a
 prettier phase diagram.</p>
 <dl class="field-list simple">
@@ -11445,7 +11457,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.triangular_coord">
-<span class="sig-name descname"><span class="pre">triangular_coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L3774-L3788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.triangular_coord" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">triangular_coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L3811-L3825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.triangular_coord" title="Link to this definition"></a></dt>
 <dd><p>Convert a 2D coordinate into a triangle-based coordinate system for a
 prettier phase diagram.</p>
 <dl class="field-list simple">
@@ -11460,7 +11472,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.uniquelines">
-<span class="sig-name descname"><span class="pre">uniquelines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">q</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L3758-L3771"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.uniquelines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">uniquelines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">q</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/phase_diagram.py#L3795-L3808"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.uniquelines" title="Link to this definition"></a></dt>
 <dd><p>Given all the facets, convert it into a set of unique lines. Specifically
 used for converting convex hull facets into line pairs of coordinates.</p>
 <dl class="field-list simple">
@@ -12275,7 +12287,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pourbaix_diagram</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L898-L1046"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pourbaix_diagram</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L898-L1044"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A plotter class for phase diagrams.</p>
 <dl class="field-list simple">
@@ -12285,7 +12297,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.domain_vertices">
-<span class="sig-name descname"><span class="pre">domain_vertices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L1037-L1046"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.domain_vertices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">domain_vertices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L1035-L1044"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.domain_vertices" title="Link to this definition"></a></dt>
 <dd><p>Get the vertices of the Pourbaix domain.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12299,13 +12311,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.get_pourbaix_plot">
-<span class="sig-name descname"><span class="pre">get_pourbaix_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_domains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_water_lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_neutral_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L918-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.get_pourbaix_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pourbaix_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_domains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_water_lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_neutral_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L918-L983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.get_pourbaix_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot Pourbaix diagram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>limits</strong> – 2D list containing limits of the Pourbaix diagram
-of the form [[xlo, xhi], [ylo, yhi]]</p></li>
+<li><p><strong>limits</strong> – tuple containing limits of the Pourbaix diagram
+of the form ((xlo, xhi), (ylo, yhi)).</p></li>
 <li><p><strong>title</strong> (<em>str</em>) – Title to display on plot</p></li>
 <li><p><strong>label_domains</strong> (<em>bool</em>) – whether to label Pourbaix domains</p></li>
 <li><p><strong>label_fontsize</strong> – font size for domain labels</p></li>
@@ -12326,7 +12338,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.plot_entry_stability">
-<span class="sig-name descname"><span class="pre">plot_entry_stability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-2,</span> <span class="pre">16)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH_resolution</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-3,</span> <span class="pre">3)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V_resolution</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_hull_max</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'RdYlBu_r'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L986-L1035"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.plot_entry_stability" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_entry_stability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-2,</span> <span class="pre">16)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH_resolution</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-3,</span> <span class="pre">3)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V_resolution</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_hull_max</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'RdYlBu_r'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L985-L1033"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.plot_entry_stability" title="Link to this definition"></a></dt>
 <dd><p>Plots the stability of an entry in the Pourbaix diagram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12369,7 +12381,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.generate_entry_label">
-<span class="sig-name descname"><span class="pre">generate_entry_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L1049-L1065"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.generate_entry_label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_entry_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/pourbaix_diagram.py#L1047-L1063"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.generate_entry_label" title="Link to this definition"></a></dt>
 <dd><p>Generates a label for the Pourbaix plotter.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12898,7 +12910,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes that define a chemical reaction.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BalancedReaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactants_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">products_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L34-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BalancedReaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactants_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">products_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L34-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Represent a complete chemical reaction.</p>
 <p>Reactants and products to be specified as dict of {Composition: coeff}.</p>
@@ -12923,7 +12935,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L242-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L241-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>A dictionary representation of BalancedReaction.</p>
@@ -12933,13 +12945,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.as_entry">
-<span class="sig-name descname"><span class="pre">as_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L233-L240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.as_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L232-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.as_entry" title="Link to this definition"></a></dt>
 <dd><p>Get a ComputedEntry representation of the reaction.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.calculate_energy">
-<span class="sig-name descname"><span class="pre">calculate_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ufloat</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L105-L116"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.calculate_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ufloat</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L104-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.calculate_energy" title="Link to this definition"></a></dt>
 <dt class="sig sig-object py">
 <span class="sig-name descname"><span class="pre">calculate_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span></dt>
 <dd><p>Calculates the energy of the reaction.</p>
@@ -12968,7 +12980,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L254-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L253-L264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – from as_dict().</p>
@@ -12981,7 +12993,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rxn_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L267-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rxn_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L266-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.from_str" title="Link to this definition"></a></dt>
 <dd><p>Generate a balanced reaction from a string. The reaction must
 already be balanced.</p>
 <dl class="field-list simple">
@@ -12996,13 +13008,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.get_coeff">
-<span class="sig-name descname"><span class="pre">get_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L183-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.get_coeff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L182-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.get_coeff" title="Link to this definition"></a></dt>
 <dd><p>Get coefficient for a particular composition.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.get_el_amount">
-<span class="sig-name descname"><span class="pre">get_el_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L147-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.get_el_amount" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_el_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L146-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.get_el_amount" title="Link to this definition"></a></dt>
 <dd><p>Get the amount of the element in the reaction.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13016,7 +13028,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to">
-<span class="sig-name descname"><span class="pre">normalize_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L118-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L117-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to" title="Link to this definition"></a></dt>
 <dd><p>Normalizes the reaction to one of the compositions.
 By default, normalizes such that the composition given has a
 coefficient of 1. Another factor can be specified.</p>
@@ -13032,7 +13044,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to_element">
-<span class="sig-name descname"><span class="pre">normalize_to_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L131-L145"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to_element" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize_to_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L130-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to_element" title="Link to this definition"></a></dt>
 <dd><p>Normalizes the reaction to one of the elements.
 By default, normalizes such that the amount of the element is 1.
 Another factor can be specified.</p>
@@ -13055,7 +13067,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr_and_factor">
-<span class="sig-name descname"><span class="pre">normalized_repr_and_factor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L187-L192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr_and_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalized_repr_and_factor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L186-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr_and_factor" title="Link to this definition"></a></dt>
 <dd><p>Normalized representation for a reaction
 For example, <code class="docutils literal notranslate"><span class="pre">4</span> <span class="pre">Li</span> <span class="pre">+</span> <span class="pre">2</span> <span class="pre">O</span> <span class="pre">-&gt;</span> <span class="pre">2Li2O</span></code> becomes <code class="docutils literal notranslate"><span class="pre">2</span> <span class="pre">Li</span> <span class="pre">+</span> <span class="pre">O</span> <span class="pre">-&gt;</span> <span class="pre">Li2O</span></code>.</p>
 </dd></dl>
@@ -13076,7 +13088,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedReaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactant_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">product_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L420-L507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedReaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactant_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">product_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L419-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.reaction_calculator.Reaction" title="pymatgen.analysis.reaction_calculator.Reaction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Reaction</span></code></a></p>
 <p>Convenience class to generate a reaction from ComputedEntry objects, with
 some additional attributes, such as a reaction energy based on computed
@@ -13098,7 +13110,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L484-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L483-L493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>A dictionary representation of ComputedReaction.</p>
@@ -13122,7 +13134,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L496-L507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L495-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – from as_dict().</p>
@@ -13137,7 +13149,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.Reaction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Reaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">products</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L289-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Reaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">products</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L288-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.reaction_calculator.BalancedReaction" title="pymatgen.analysis.reaction_calculator.BalancedReaction"><code class="xref py py-class docutils literal notranslate"><span class="pre">BalancedReaction</span></code></a></p>
 <p>A more flexible class representing a Reaction. The reaction amounts will
 be automatically balanced. Reactants and products can swap sides so that
@@ -13156,7 +13168,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.Reaction.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L376-L386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L375-L385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>A dictionary representation of Reaction.</p>
@@ -13166,13 +13178,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.Reaction.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L372-L374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L371-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.copy" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of the Reaction object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.Reaction.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L388-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L387-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – from as_dict().</p>
@@ -13187,7 +13199,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ReactionError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReactionError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L402-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ReactionError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReactionError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../analysis/reaction_calculator.py#L401-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ReactionError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for Reactions. Allows more information in exception
 messages to cover situations not covered by standard exception classes.</p>
diff --git a/docs/pymatgen.analysis.interfaces.html b/docs/pymatgen.analysis.interfaces.html
index fcebc2d572a..a7252afb063 100644
--- a/docs/pymatgen.analysis.interfaces.html
+++ b/docs/pymatgen.analysis.interfaces.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
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   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.analysis.interfaces package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.interfaces.html"/>
   <!--[if lt IE 9]>
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         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.analysis.magnetism.html b/docs/pymatgen.analysis.magnetism.html
index 2ca355f106a..688c664337c 100644
--- a/docs/pymatgen.analysis.magnetism.html
+++ b/docs/pymatgen.analysis.magnetism.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.analysis.magnetism package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.magnetism.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.analysis.solar.html b/docs/pymatgen.analysis.solar.html
index 225a04771ca..14f73909615 100644
--- a/docs/pymatgen.analysis.solar.html
+++ b/docs/pymatgen.analysis.solar.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.analysis.solar package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.solar.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.analysis.structure_prediction.html b/docs/pymatgen.analysis.structure_prediction.html
index fcb9b9ef04c..fb8741c80f5 100644
--- a/docs/pymatgen.analysis.structure_prediction.html
+++ b/docs/pymatgen.analysis.structure_prediction.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.analysis.structure_prediction package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.structure_prediction.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.analysis.topological.html b/docs/pymatgen.analysis.topological.html
index 4c06625a1d8..cf9a582b775 100644
--- a/docs/pymatgen.analysis.topological.html
+++ b/docs/pymatgen.analysis.topological.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.analysis.topological package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.topological.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.analysis.xas.html b/docs/pymatgen.analysis.xas.html
index 7e18bb2e7ce..1b3f2eb36c4 100644
--- a/docs/pymatgen.analysis.xas.html
+++ b/docs/pymatgen.analysis.xas.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.analysis.xas package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.analysis.xas.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.apps.battery.html b/docs/pymatgen.apps.battery.html
index d9ce490731b..42d9de2908c 100644
--- a/docs/pymatgen.apps.battery.html
+++ b/docs/pymatgen.apps.battery.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.apps.battery package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.apps.battery.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.apps.borg.html b/docs/pymatgen.apps.borg.html
index 77a9abad476..90e0d0cd5d7 100644
--- a/docs/pymatgen.apps.borg.html
+++ b/docs/pymatgen.apps.borg.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.apps.borg package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.apps.borg.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.apps.html b/docs/pymatgen.apps.html
index c9a3000b027..6aaaf070cde 100644
--- a/docs/pymatgen.apps.html
+++ b/docs/pymatgen.apps.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.apps package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.apps.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.cli.html b/docs/pymatgen.cli.html
index cb475ecccf0..66e188adefd 100644
--- a/docs/pymatgen.cli.html
+++ b/docs/pymatgen.cli.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.cli package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.cli.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
@@ -320,8 +318,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Implementation for <cite>pmg plot</cite> CLI.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.get_chgint_plot">
-<span class="sig-name descname"><span class="pre">get_chgint_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_plot.py#L49-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_chgint_plot" title="Link to this definition"></a></dt>
-<dd><p>Plot integrated charge.</p>
+<span class="sig-name descname"><span class="pre">get_chgint_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_plot.py#L49-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_chgint_plot" title="Link to this definition"></a></dt>
+<dd><p>Plot integrated charge from CHGCAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -340,8 +338,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.get_dos_plot">
-<span class="sig-name descname"><span class="pre">get_dos_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_plot.py#L17-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_dos_plot" title="Link to this definition"></a></dt>
-<dd><p>Plot DOS.</p>
+<span class="sig-name descname"><span class="pre">get_dos_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_plot.py#L17-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_dos_plot" title="Link to this definition"></a></dt>
+<dd><p>Plot DOS from vasprun.xml file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>args</strong> (<em>dict</em>) – Args from argparse.</p>
@@ -351,8 +349,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.get_xrd_plot">
-<span class="sig-name descname"><span class="pre">get_xrd_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_plot.py#L80-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_xrd_plot" title="Link to this definition"></a></dt>
-<dd><p>Plot XRD.</p>
+<span class="sig-name descname"><span class="pre">get_xrd_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_plot.py#L80-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_xrd_plot" title="Link to this definition"></a></dt>
+<dd><p>Plot XRD from structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>args</strong> (<em>dict</em>) – Args from argparse</p>
@@ -362,8 +360,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.plot">
-<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_plot.py#L91-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.plot" title="Link to this definition"></a></dt>
-<dd><p>Master control method calling other plot methods based on args.</p>
+<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../cli/pmg_plot.py#L91-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.plot" title="Link to this definition"></a></dt>
+<dd><p>Master control function calling other plot functions based on args.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>args</strong> (<em>dict</em>) – Args from argparse.</p>
diff --git a/docs/pymatgen.command_line.html b/docs/pymatgen.command_line.html
index 828bc44d4d5..ea08d81f2a5 100644
--- a/docs/pymatgen.command_line.html
+++ b/docs/pymatgen.command_line.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.command_line package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.command_line.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.core.html b/docs/pymatgen.core.html
index 3d26d95c8ec..0b21de2fcbd 100644
--- a/docs/pymatgen.core.html
+++ b/docs/pymatgen.core.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.core package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.core.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
@@ -6358,7 +6356,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes that operate on points or vectors in 3D space.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagSymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L483-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagSymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L488-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><code class="xref py py-class docutils literal notranslate"><span class="pre">SymmOp</span></code></a></p>
 <p>Thin wrapper around SymmOp to extend it to support magnetic symmetry by including a time
 reversal operator. Magnetic symmetry is similar to conventional crystal symmetry, except
@@ -6380,20 +6378,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L633-L641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L638-L646"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.as_xyzt_str">
-<span class="sig-name descname"><span class="pre">as_xyzt_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L626-L631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_xyzt_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_xyzt_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L631-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_xyzt_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string of the form ‘x, y, z, +1’, ‘-x, -y, z, -1’,
 ‘-y+1/2, x+1/2, z+1/2, +1’, etc. Only works for integer rotation matrices.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L643-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L648-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> – dict.</p>
@@ -6406,7 +6404,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation_and_time_reversal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L581-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation_and_time_reversal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L586-L608"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal" title="Link to this definition"></a></dt>
 <dd><p>Create a symmetry operation from a rotation matrix, translation
 vector and time reversal operator.</p>
 <dl class="field-list simple">
@@ -6426,7 +6424,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_symmop">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_symmop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L568-L579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_symmop" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_symmop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L573-L584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_symmop" title="Link to this definition"></a></dt>
 <dd><p>Initialize a MagSymmOp from a SymmOp and time reversal operator.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6443,7 +6441,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_xyzt_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyzt_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyzt_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L605-L624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_xyzt_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyzt_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyzt_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L610-L629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_xyzt_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>xyzt_str</strong> (<em>str</em>) – of the form ‘x, y, z, +1’, ‘-x, -y, z, -1’,
@@ -6457,7 +6455,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.operate_magmom">
-<span class="sig-name descname"><span class="pre">operate_magmom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L540-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.operate_magmom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">operate_magmom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L545-L571"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.operate_magmom" title="Link to this definition"></a></dt>
 <dd><p>Apply time reversal operator on the magnetic moment. Note that
 magnetic moments transform as axial vectors, not polar vectors.</p>
 <p>See ‘Symmetry and magnetic structures’, Rodríguez-Carvajal and
@@ -6479,7 +6477,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L27-L480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L28-L485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A symmetry operation in Cartesian space. Consists of a rotation plus a
 translation. Implementation is as an affine transformation matrix of rank 4
@@ -6513,7 +6511,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.apply_rotation_only">
-<span class="sig-name descname"><span class="pre">apply_rotation_only</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L136-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.apply_rotation_only" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_rotation_only</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L137-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.apply_rotation_only" title="Link to this definition"></a></dt>
 <dd><p>Vectors should only be operated by the rotation matrix and not the
 translation vector.</p>
 <dl class="field-list simple">
@@ -6525,7 +6523,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.are_symmetrically_related">
-<span class="sig-name descname"><span class="pre">are_symmetrically_related</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L169-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_symmetrically_related</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L170-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related" title="Link to this definition"></a></dt>
 <dd><p>Check if two points are symmetrically related.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6546,7 +6544,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.are_symmetrically_related_vectors">
-<span class="sig-name descname"><span class="pre">are_symmetrically_related_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L187-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_symmetrically_related_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L188-L232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related_vectors" title="Link to this definition"></a></dt>
 <dd><p>Check if two vectors, or rather two vectors that connect two points
 each are symmetrically related. r_a and r_b give the change of unit
 cells. Two vectors are also considered symmetrically equivalent if starting
@@ -6579,20 +6577,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L419-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L424-L431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.as_xyz_str">
-<span class="sig-name descname"><span class="pre">as_xyz_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L428-L440"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_xyz_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_xyz_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L433-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_xyz_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string of the form ‘x, y, z’, ‘-x, -y, z’, ‘-y+1/2, x+1/2, z+1/2’, etc.
 Only works for integer rotation matrices.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_axis_angle_and_translation">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_axis_angle_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L249-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_axis_angle_and_translation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_axis_angle_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L251-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_axis_angle_and_translation" title="Link to this definition"></a></dt>
 <dd><p>Generate a SymmOp for a rotation about a given axis plus translation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6613,7 +6611,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L471-L480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L476-L485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> – dict.</p>
@@ -6626,7 +6624,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_origin_axis_angle">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_origin_axis_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L288-L350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_origin_axis_angle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_origin_axis_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L293-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_origin_axis_angle" title="Link to this definition"></a></dt>
 <dd><p>Generate a SymmOp for a rotation about a given axis through an
 origin.</p>
 <dl class="field-list simple">
@@ -6648,7 +6646,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_rotation_and_translation">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L81-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_rotation_and_translation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L82-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_rotation_and_translation" title="Link to this definition"></a></dt>
 <dd><p>Create a symmetry operation from a rotation matrix and a translation
 vector.</p>
 <dl class="field-list simple">
@@ -6667,7 +6665,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_xyz_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyz_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyz_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L442-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_xyz_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyz_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyz_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L447-L474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_xyz_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>xyz_str</strong> – string of the form ‘x, y, z’, ‘-x, -y, z’, ‘-2y+1/2, 3x+1/2, z-y+1/2’, etc.</p>
@@ -6686,7 +6684,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.inversion">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inversion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L385-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.inversion" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inversion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L390-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.inversion" title="Link to this definition"></a></dt>
 <dd><p>Inversion symmetry operation about axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6701,7 +6699,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.operate">
-<span class="sig-name descname"><span class="pre">operate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L111-L121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">operate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L112-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate" title="Link to this definition"></a></dt>
 <dd><p>Apply the operation on a point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6715,7 +6713,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.operate_multi">
-<span class="sig-name descname"><span class="pre">operate_multi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L123-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate_multi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">operate_multi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L124-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate_multi" title="Link to this definition"></a></dt>
 <dd><p>Apply the operation on a list of points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6729,7 +6727,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.reflection">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L352-L383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.reflection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L357-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.reflection" title="Link to this definition"></a></dt>
 <dd><p>Get reflection symmetry operation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6754,7 +6752,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.rotoreflection">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotoreflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L401-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.rotoreflection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotoreflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L406-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.rotoreflection" title="Link to this definition"></a></dt>
 <dd><p>Get a roto-reflection symmetry operation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6773,7 +6771,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.transform_tensor">
-<span class="sig-name descname"><span class="pre">transform_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L145-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.transform_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/operations.py#L146-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.transform_tensor" title="Link to this definition"></a></dt>
 <dd><p>Apply rotation portion to a tensor. Note that tensor has to be in
 full form, not the Voigt form.</p>
 <dl class="field-list simple">
@@ -6800,7 +6798,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes representing Element, Species (Element + oxidation state) and PeriodicTable.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecie">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1591-L1595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1594-L1598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecie" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><code class="xref py py-class docutils literal notranslate"><span class="pre">DummySpecies</span></code></a></p>
 <p>This maps the historical grammatically inaccurate DummySpecie to DummySpecies
 to maintain backwards compatibility.</p>
@@ -6823,7 +6821,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1414-L1581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1414-L1584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><code class="xref py py-class docutils literal notranslate"><span class="pre">Species</span></code></a></p>
 <p>A special specie for representing non-traditional elements or species. For
 example, representation of vacancies (charged or otherwise), or special
@@ -6919,13 +6917,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1562-L1570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1565-L1573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1572-L1581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1575-L1584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -6938,7 +6936,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1534-L1560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1537-L1563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_str" title="Link to this definition"></a></dt>
 <dd><p>Get a Dummy from a string representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8754,7 +8752,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1662-L1683"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1665-L1686"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum for element types.</p>
 <dl class="py attribute">
@@ -8851,7 +8849,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Specie">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Specie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1584-L1588"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Specie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Specie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/periodic_table.py#L1587-L1591"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Specie" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><code class="xref py py-class docutils literal notranslate"><span class="pre">Species</span></code></a></p>
 <p>This maps the historical grammatically inaccurate Specie to Species
 to maintain backwards compatibility.</p>
@@ -9627,7 +9625,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 IMolecule and IStructure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IMolecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3192-L3864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IMolecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3223-L3895"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><code class="xref py py-class docutils literal notranslate"><span class="pre">SiteCollection</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic immutable Molecule object without periodicity. Essentially a
 sequence of sites. IMolecule is made to be immutable so that they can
@@ -9669,13 +9667,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3492-L3507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3523-L3538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of Molecule.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.break_bond">
-<span class="sig-name descname"><span class="pre">break_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ind2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3402-L3438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.break_bond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">break_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ind2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3433-L3469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.break_bond" title="Link to this definition"></a></dt>
 <dd><p>Get two molecules based on breaking the bond between atoms
 at index ind1 and ind2.</p>
 <dl class="field-list simple">
@@ -9711,7 +9709,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3344-L3350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3375-L3381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.copy" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get a copy of the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9722,7 +9720,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3509-L3523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3540-L3554"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstitute a Molecule object from a dict representation created using as_dict().</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9736,7 +9734,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3827-L3864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3858-L3895"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a molecule from a file. Supported formats include xyz,
 gaussian input (gjf|g03|g09|com|inp), Gaussian output (.out|and
 pymatgen’s JSON-serialized molecules. Using openbabel,
@@ -9754,7 +9752,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_sites">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3352-L3400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3383-L3431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_sites" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor to make a Molecule from a list of sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9783,7 +9781,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'xyz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gjf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g03'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g09'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'com'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'inp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3780-L3825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'xyz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gjf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g03'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g09'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'com'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'inp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3811-L3856"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads the molecule from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9804,7 +9802,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_boxed_structure">
-<span class="sig-name descname"><span class="pre">get_boxed_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">images</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_cross</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3584-L3704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_boxed_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_boxed_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">images</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_cross</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3615-L3735"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_boxed_structure" title="Link to this definition"></a></dt>
 <dd><p>Create a Structure from a Molecule by putting the Molecule in the
 center of a orthorhombic box. Useful for creating Structure for
 calculating molecules using periodic codes.</p>
@@ -9841,7 +9839,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_centered_molecule">
-<span class="sig-name descname"><span class="pre">get_centered_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3706-L3723"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_centered_molecule" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_centered_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3737-L3754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_centered_molecule" title="Link to this definition"></a></dt>
 <dd><p>Get a Molecule centered at the center of mass.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9852,7 +9850,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_covalent_bonds">
-<span class="sig-name descname"><span class="pre">get_covalent_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.bonds.CovalentBond" title="pymatgen.core.bonds.CovalentBond"><span class="pre">CovalentBond</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3440-L3454"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_covalent_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_covalent_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.bonds.CovalentBond" title="pymatgen.core.bonds.CovalentBond"><span class="pre">CovalentBond</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3471-L3485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_covalent_bonds" title="Link to this definition"></a></dt>
 <dd><p>Determine the covalent bonds in a molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9867,7 +9865,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_distance">
-<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3525-L3535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3556-L3566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between site i and j.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9884,7 +9882,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_neighbors">
-<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3554-L3566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3585-L3597"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get all neighbors to a site within a sphere of radius r. Excludes the
 site itself.</p>
 <dl class="field-list simple">
@@ -9902,7 +9900,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_neighbors_in_shell">
-<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3568-L3582"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors_in_shell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3599-L3613"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors_in_shell" title="Link to this definition"></a></dt>
 <dd><p>Get all sites in a shell centered on origin (coords) between radii
 r-dr and r+dr.</p>
 <dl class="field-list simple">
@@ -9921,7 +9919,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_sites_in_sphere">
-<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3537-L3552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_sites_in_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3568-L3583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_sites_in_sphere" title="Link to this definition"></a></dt>
 <dd><p>Find all sites within a sphere from a point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9938,7 +9936,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_zmatrix">
-<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3456-L3490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_zmatrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3487-L3521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_zmatrix" title="Link to this definition"></a></dt>
 <dd><p>Get a z-matrix representation of the molecule.</p>
 </dd></dl>
 
@@ -9956,7 +9954,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3725-L3778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3756-L3809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.to" title="Link to this definition"></a></dt>
 <dd><p>Outputs the molecule to a file or string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9988,7 +9986,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L972-L3189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L986-L3220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><code class="xref py py-class docutils literal notranslate"><span class="pre">SiteCollection</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic immutable Structure object with periodicity. Essentially a sequence
 of PeriodicSites having a common lattice. IStructure is made to be
@@ -10050,7 +10048,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.as_dataframe">
-<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2788-L2812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dataframe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2802-L2826"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dataframe" title="Link to this definition"></a></dt>
 <dd><p>Create a Pandas DataFrame of the sites.
 Structure-level attributes are stored in DataFrame.attrs.</p>
 <p class="rubric">Example</p>
@@ -10061,7 +10059,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2738-L2786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2752-L2800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Dict representation of Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10094,7 +10092,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sanitize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2273-L2333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sanitize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2287-L2347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.copy" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get a copy of the structure, with options to add
 site properties.</p>
 <dl class="field-list simple">
@@ -10142,7 +10140,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2814-L2838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2828-L2852"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstitute a Structure from a dict representation of Structure
 created using as_dict().</p>
 <dl class="field-list simple">
@@ -10160,7 +10158,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3050-L3140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3079-L3171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a structure from a file. For example, anything ending in
 a “cif” is assumed to be a Crystallographic Information Format file.
 Supported formats include CIF, POSCAR/CONTCAR, CHGCAR, LOCPOT,
@@ -10185,7 +10183,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_id">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">id_</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Materials</span> <span class="pre">Project'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'COD'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Materials</span> <span class="pre">Project'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2944-L2964"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_id" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">id_</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Materials</span> <span class="pre">Project'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'COD'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Materials</span> <span class="pre">Project'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2969-L2989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_id" title="Link to this definition"></a></dt>
 <dd><p>Load a structure file based on an id, usually from an online source.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10200,7 +10198,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_magnetic_spacegroup">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_magnetic_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="pymatgen.symmetry.maggroups.MagneticSpaceGroup"><span class="pre">MagneticSpaceGroup</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1341-L1443"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_magnetic_spacegroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_magnetic_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="pymatgen.symmetry.maggroups.MagneticSpaceGroup"><span class="pre">MagneticSpaceGroup</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1355-L1457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_magnetic_spacegroup" title="Link to this definition"></a></dt>
 <dd><p>Generate a structure using a magnetic spacegroup. Note that only
 symmetrically distinct species, coords and magmoms should be provided.]
 All equivalent sites are generated from the spacegroup operations.</p>
@@ -10259,7 +10257,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_sites">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1183-L1239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1197-L1253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_sites" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor to make a IStructure from a list of sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10290,7 +10288,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_spacegroup">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1241-L1339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_spacegroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1255-L1353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_spacegroup" title="Link to this definition"></a></dt>
 <dd><p>Generate a structure using a spacegroup. Note that only symmetrically
 distinct species and coords should be provided. All equivalent sites
 are generated from the spacegroup operations.</p>
@@ -10341,7 +10339,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2966-L3048"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2991-L3077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read a structure from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10367,7 +10365,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors">
-<span class="sig-name descname"><span class="pre">get_all_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1951-L2039"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1965-L2053"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get neighbors for each atom in the unit cell, out to a distance r.
 Use this method if you are planning on looping over all sites in the
 crystal. If you only want neighbors for a particular site, use the
@@ -10416,7 +10414,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors_old">
-<span class="sig-name descname"><span class="pre">get_all_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L2117-L2198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L2131-L2212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_old" title="Link to this definition"></a></dt>
 <dd><p>Get neighbors for each atom in the unit cell, out to a distance r.
 Use this method if you are planning on looping over all sites in the
 crystal. If you only want neighbors for a particular site, use the
@@ -10454,7 +10452,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors_py">
-<span class="sig-name descname"><span class="pre">get_all_neighbors_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2041-L2115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_py" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_neighbors_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2055-L2129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_py" title="Link to this definition"></a></dt>
 <dd><p>Get neighbors for each atom in the unit cell, out to a distance r.
 Use this method if you are planning on looping over all sites in the
 crystal. If you only want neighbors for a particular site, use the
@@ -10499,7 +10497,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_distance">
-<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1573-L1591"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1587-L1605"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between site i and j assuming periodic boundary
 conditions. If the index jimage of two sites atom j is not specified it
 selects the jimage nearest to the i atom and returns the distance and
@@ -10523,7 +10521,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes">
-<span class="sig-name descname"><span class="pre">get_miller_index_from_site_indexes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_ids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2451-L2480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_miller_index_from_site_indexes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_ids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2465-L2494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes" title="Link to this definition"></a></dt>
 <dd><p>Get the Miller index of a plane from a set of sites indexes.</p>
 <p>A minimum of 3 sites are required. If more than 3 sites are given
 the best plane that minimises the distance to all points will be
@@ -10551,7 +10549,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbor_list">
-<span class="sig-name descname"><span class="pre">get_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1734-L1794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbor_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1748-L1808"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbor_list" title="Link to this definition"></a></dt>
 <dd><p>Get neighbor lists using numpy array representations without constructing
 Neighbor objects. If the cython extension is installed, this method will
 be orders of magnitude faster than <cite>get_all_neighbors_old</cite> and 2-3x faster
@@ -10589,7 +10587,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors">
-<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1641-L1662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1655-L1676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get all neighbors to a site within a sphere of radius r. Excludes the
 site itself.</p>
 <dl class="field-list simple">
@@ -10611,7 +10609,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors_in_shell">
-<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2200-L2226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_in_shell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2214-L2240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_in_shell" title="Link to this definition"></a></dt>
 <dd><p>Get all sites in a shell centered on origin (coords) between radii
 r-dr and r+dr.</p>
 <dl class="field-list simple">
@@ -10635,7 +10633,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors_old">
-<span class="sig-name descname"><span class="pre">get_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1664-L1681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1678-L1695"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_old" title="Link to this definition"></a></dt>
 <dd><p>Get all neighbors to a site within a sphere of radius r. Excludes the
 site itself.</p>
 <dl class="field-list simple">
@@ -10657,7 +10655,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_orderings">
-<span class="sig-name descname"><span class="pre">get_orderings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sqs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'enum'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2690-L2736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_orderings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orderings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sqs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'enum'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2704-L2750"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_orderings" title="Link to this definition"></a></dt>
 <dd><p>Get list of orderings for a disordered structure. If structure
 does not contain disorder, the default structure is returned.</p>
 <dl class="field-list simple">
@@ -10683,7 +10681,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_primitive_structure">
-<span class="sig-name descname"><span class="pre">get_primitive_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_site_props</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_latt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2482-L2688"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_primitive_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_primitive_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_site_props</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_latt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2496-L2702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_primitive_structure" title="Link to this definition"></a></dt>
 <dd><p>Find a smaller unit cell than the input. Sometimes it doesn’t
 find the smallest possible one, so this method is recursively called
 until it is unable to find a smaller cell.</p>
@@ -10712,7 +10710,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_reduced_structure">
-<span class="sig-name descname"><span class="pre">get_reduced_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'niggli'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2243-L2271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_reduced_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reduced_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'niggli'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2257-L2285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_reduced_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a reduced structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10730,7 +10728,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_sites_in_sphere">
-<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1593-L1639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sites_in_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1607-L1653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sites_in_sphere" title="Link to this definition"></a></dt>
 <dd><p>Find all sites within a sphere from the point, including a site (if any)
 sitting on the point itself. This includes sites in other periodic images.</p>
 <p>Algorithm:</p>
@@ -10763,7 +10761,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_sorted_structure">
-<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2228-L2241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sorted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2242-L2255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sorted_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a sorted copy of the structure. The parameters have the same
 meaning as in list.sort. By default, sites are sorted by the
 electronegativity of the species.</p>
@@ -10782,7 +10780,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_space_group_info">
-<span class="sig-name descname"><span class="pre">get_space_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1510-L1535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_space_group_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_space_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1524-L1549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_space_group_info" title="Link to this definition"></a></dt>
 <dd><p>Get the spacegroup of a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10808,7 +10806,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_symmetric_neighbor_list">
-<span class="sig-name descname"><span class="pre">get_symmetric_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unique</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1796-L1949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_symmetric_neighbor_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetric_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unique</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1810-L1963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_symmetric_neighbor_list" title="Link to this definition"></a></dt>
 <dd><p>Similar to ‘get_neighbor_list’ with sites=None, but the neighbors are
 grouped by symmetry. The returned values are a tuple of numpy arrays
 (center_indices, points_indices, offset_vectors, distances, symmetry_indices).
@@ -10857,7 +10855,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.interpolate">
-<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">end_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nimages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Iterable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interpolate_lattices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">autosort_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_amplitude</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2335-L2449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.interpolate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">end_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nimages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Iterable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interpolate_lattices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">autosort_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_amplitude</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2349-L2463"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.interpolate" title="Link to this definition"></a></dt>
 <dd><p>Interpolate between this structure and end_structure. Useful for
 construction of NEB inputs. To obtain useful results, the cell setting
 and order of sites must consistent across the start and end structures.</p>
@@ -10910,7 +10908,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.matches">
-<span class="sig-name descname"><span class="pre">matches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1537-L1561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.matches" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">matches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1551-L1575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.matches" title="Link to this definition"></a></dt>
 <dd><p>Check whether this structure is similar to another structure.
 Basically a convenience method to call structure matching.</p>
 <dl class="field-list simple">
@@ -10947,7 +10945,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2840-L2942"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L2854-L2967"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to" title="Link to this definition"></a></dt>
 <dd><p>Output the structure to a file or string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10958,7 +10956,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <li><p><strong>fmt</strong> (<em>str</em>) – Format to output to. Defaults to JSON unless filename
 is provided. If fmt is specifies, it overrides whatever the
 filename is. Options include “cif”, “poscar”, “cssr”, “json”,
-“xsf”, “mcsqs”, “prismatic”, “yaml”, “yml”, “fleur-inpgen”, “pwmat”.
+“xsf”, “mcsqs”, “prismatic”, “yaml”, “yml”, “fleur-inpgen”, “pwmat”,
+“aims”.
 Non-case sensitive.</p></li>
 <li><p><strong>**kwargs</strong> – Kwargs passthru to relevant methods. e.g. This allows
 the passing of parameters like symprec to the
@@ -10980,7 +10979,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_cell">
-<span class="sig-name descname"><span class="pre">to_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cell_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'primitive'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'conventional'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3144-L3165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_cell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cell_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'primitive'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'conventional'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3175-L3196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_cell" title="Link to this definition"></a></dt>
 <dd><p>Get a cell based on the current structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11001,7 +11000,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_conventional">
-<span class="sig-name descname"><span class="pre">to_conventional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3179-L3189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_conventional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_conventional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3210-L3220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_conventional" title="Link to this definition"></a></dt>
 <dd><p>Get a conventional cell based on the current structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11019,7 +11018,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_primitive">
-<span class="sig-name descname"><span class="pre">to_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3167-L3177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_primitive" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3198-L3208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_primitive" title="Link to this definition"></a></dt>
 <dd><p>Get a primitive cell based on the current structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11037,7 +11036,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.unset_charge">
-<span class="sig-name descname"><span class="pre">unset_charge</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1445-L1447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.unset_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unset_charge</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L1459-L1461"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.unset_charge" title="Link to this definition"></a></dt>
 <dd><p>Reset the charge to None. E.g. to compute it dynamically based on oxidation states.</p>
 </dd></dl>
 
@@ -11051,7 +11050,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4712-L5202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4743-L5233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><code class="xref py py-class docutils literal notranslate"><span class="pre">IMolecule</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableSequence</span></code></p>
 <p>Mutable Molecule. It has all the methods in IMolecule,
 and allows a user to perform edits on the molecule.</p>
@@ -11089,7 +11088,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4818-L4843"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4849-L4874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.append" title="Link to this definition"></a></dt>
 <dd><p>Append a site to the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11109,7 +11108,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.apply_operation">
-<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5035-L5051"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.apply_operation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5066-L5082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.apply_operation" title="Link to this definition"></a></dt>
 <dd><p>Apply a symmetry operation to the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11126,7 +11125,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.calculate">
-<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gfn2-xtb'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5188-L5202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.calculate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gfn2-xtb'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5219-L5233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.calculate" title="Link to this definition"></a></dt>
 <dd><p>Perform an ASE calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11146,7 +11145,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.insert">
-<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4882-L4912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.insert" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4913-L4943"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.insert" title="Link to this definition"></a></dt>
 <dd><p>Insert a site to the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11168,7 +11167,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.perturb">
-<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5013-L5033"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.perturb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5044-L5064"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.perturb" title="Link to this definition"></a></dt>
 <dd><p>Perform a random perturbation of the sites in a structure to break
 symmetries.</p>
 <dl class="field-list simple">
@@ -11186,7 +11185,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.relax">
-<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5149-L5186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.relax" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5180-L5217"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.relax" title="Link to this definition"></a></dt>
 <dd><p>Perform a molecule relaxation using an ASE calculator.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11218,7 +11217,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.remove_sites">
-<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4932-L4942"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4963-L4973"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_sites" title="Link to this definition"></a></dt>
 <dd><p>Delete sites with at indices.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11235,7 +11234,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.remove_species">
-<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4914-L4930"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4945-L4961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_species" title="Link to this definition"></a></dt>
 <dd><p>Remove all occurrences of a species from a molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11252,7 +11251,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.rotate_sites">
-<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4970-L5011"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.rotate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5001-L5042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.rotate_sites" title="Link to this definition"></a></dt>
 <dd><p>Rotate specific sites by some angle around vector at anchor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11275,7 +11274,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.set_charge_and_spin">
-<span class="sig-name descname"><span class="pre">set_charge_and_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4845-L4880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.set_charge_and_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge_and_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4876-L4911"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.set_charge_and_spin" title="Link to this definition"></a></dt>
 <dd><p>Set the charge and spin multiplicity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11298,7 +11297,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.substitute">
-<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5053-L5147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.substitute" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5084-L5178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.substitute" title="Link to this definition"></a></dt>
 <dd><p>Substitute atom at index with a functional group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11335,7 +11334,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.translate_sites">
-<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4944-L4968"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.translate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4975-L4999"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.translate_sites" title="Link to this definition"></a></dt>
 <dd><p>Translate specific sites by some vector, keeping the sites within the
 unit cell.</p>
 <dl class="field-list simple">
@@ -11457,7 +11456,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SiteCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L199-L969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SiteCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L199-L983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Basic SiteCollection. Essentially a sequence of Sites or PeriodicSites.
 This serves as a base class for Molecule (a collection of Site, i.e., no
@@ -11665,7 +11664,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.from_ase_atoms">
-<span class="sig-name descname"><span class="pre">from_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L958-L969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_ase_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">from_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L972-L983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_ase_atoms" title="Link to this definition"></a></dt>
 <dd><p>Convert ase.Atoms to pymatgen Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11932,14 +11931,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L505-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'aims'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L505-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to" title="Link to this definition"></a></dt>
 <dd><p>Generate string representations (cif, json, poscar, ….) of SiteCollections (e.g.,
 molecules / structures). Should return str or None if written to a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to_ase_atoms">
-<span class="sig-name descname"><span class="pre">to_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L945-L956"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_ase_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L959-L970"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_ase_atoms" title="Link to this definition"></a></dt>
 <dd><p>Convert the structure/molecule to an ase.Atoms object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11953,7 +11952,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to_file">
-<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L512-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'aims'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L512-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_file" title="Link to this definition"></a></dt>
 <dd><p>A more intuitive alias for .to().</p>
 </dd></dl>
 
@@ -11973,7 +11972,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3867-L4709"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L3898-L4740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">IStructure</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableSequence</span></code></p>
 <p>Mutable version of structure.</p>
 <p>Create a periodic structure.</p>
@@ -12022,7 +12021,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4025-L4054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4056-L4085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.append" title="Link to this definition"></a></dt>
 <dd><p>Append a site to the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12044,7 +12043,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.apply_operation">
-<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fractional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4279-L4324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_operation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fractional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4310-L4355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_operation" title="Link to this definition"></a></dt>
 <dd><p>Apply a symmetry operation to the structure in place and return the modified
 structure. The lattice is operated on by the rotation matrix only.
 Coords are operated in full and then transformed to the new lattice.</p>
@@ -12068,7 +12067,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.apply_strain">
-<span class="sig-name descname"><span class="pre">apply_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4326-L4345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_strain" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4357-L4376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_strain" title="Link to this definition"></a></dt>
 <dd><p>Apply a strain to the lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12093,7 +12092,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.calculate">
-<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4644-L4659"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.calculate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4675-L4690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.calculate" title="Link to this definition"></a></dt>
 <dd><p>Perform an ASE calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12114,7 +12113,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.from_prototype">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prototype</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prototype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4661-L4709"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.from_prototype" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prototype</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prototype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4692-L4740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.from_prototype" title="Link to this definition"></a></dt>
 <dd><p>Rapidly construct common prototype structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12136,7 +12135,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.insert">
-<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4056-L4092"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.insert" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4087-L4123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.insert" title="Link to this definition"></a></dt>
 <dd><p>Insert a site to the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12166,7 +12165,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.make_supercell">
-<span class="sig-name descname"><span class="pre">make_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4488-L4527"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.make_supercell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4519-L4558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.make_supercell" title="Link to this definition"></a></dt>
 <dd><p>Create a supercell.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12203,7 +12202,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.merge_sites">
-<span class="sig-name descname"><span class="pre">merge_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'delete'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'sum'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4543-L4585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.merge_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">merge_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'delete'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'sum'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4574-L4616"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.merge_sites" title="Link to this definition"></a></dt>
 <dd><p>Merges sites (adding occupancies) within tol of each other.
 Removes site properties.</p>
 <dl class="field-list simple">
@@ -12227,7 +12226,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.perturb">
-<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4458-L4486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.perturb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4489-L4517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.perturb" title="Link to this definition"></a></dt>
 <dd><p>Perform a random perturbation of the sites in a structure to break
 symmetries. Modifies the structure in place.</p>
 <dl class="field-list simple">
@@ -12251,7 +12250,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.relax">
-<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stress_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4599-L4642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.relax" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stress_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4630-L4673"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.relax" title="Link to this definition"></a></dt>
 <dd><p>Perform a crystal structure relaxation using an ASE calculator.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12286,7 +12285,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.remove_sites">
-<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4266-L4277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4297-L4308"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_sites" title="Link to this definition"></a></dt>
 <dd><p>Delete sites with at indices.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12303,7 +12302,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.remove_species">
-<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4238-L4264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4269-L4295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_species" title="Link to this definition"></a></dt>
 <dd><p>Remove all occurrences of several species from a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12320,7 +12319,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.replace">
-<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4094-L4129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.replace" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4125-L4160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.replace" title="Link to this definition"></a></dt>
 <dd><p>Replace a single site. Takes either a species or a dict of species and
 occupations.</p>
 <dl class="field-list simple">
@@ -12347,7 +12346,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.rotate_sites">
-<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4404-L4456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.rotate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4435-L4487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.rotate_sites" title="Link to this definition"></a></dt>
 <dd><p>Rotate specific sites by some angle around vector at anchor. Modifies
 the structure in place.</p>
 <dl class="field-list simple">
@@ -12372,7 +12371,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.scale_lattice">
-<span class="sig-name descname"><span class="pre">scale_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4529-L4541"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.scale_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scale_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4560-L4572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.scale_lattice" title="Link to this definition"></a></dt>
 <dd><p>Perform scaling of the lattice vectors so that length proportions
 and angles are preserved.</p>
 <dl class="field-list simple">
@@ -12390,7 +12389,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.set_charge">
-<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4587-L4597"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.set_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4618-L4628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.set_charge" title="Link to this definition"></a></dt>
 <dd><p>Set the overall structure charge.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12407,7 +12406,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.sort">
-<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4347-L4365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.sort" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4378-L4396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.sort" title="Link to this definition"></a></dt>
 <dd><p>Sort a structure in place. The parameters have the same meaning as in
 list.sort(). By default, sites are sorted by the electronegativity of
 the species. The difference between this method and
@@ -12434,7 +12433,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.substitute">
-<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4131-L4236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.substitute" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4162-L4267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.substitute" title="Link to this definition"></a></dt>
 <dd><p>Substitute atom at index with a functional group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12471,7 +12470,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.translate_sites">
-<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4367-L4402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.translate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L4398-L4433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.translate_sites" title="Link to this definition"></a></dt>
 <dd><p>Translate specific sites by some vector, keeping the sites within the
 unit cell. Modifies the structure in place.</p>
 <dl class="field-list simple">
@@ -12499,7 +12498,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.core.structure.StructureError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5205-L5208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.StructureError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/structure.py#L5236-L5239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.StructureError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for Structure.
 Raised when the structure has problems, e.g. atoms that are too close.</p>
diff --git a/docs/pymatgen.electronic_structure.html b/docs/pymatgen.electronic_structure.html
index 289f50d02c1..5e8629cf001 100644
--- a/docs/pymatgen.electronic_structure.html
+++ b/docs/pymatgen.electronic_structure.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.electronic_structure package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.electronic_structure.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
@@ -4521,7 +4519,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 <p>This module implements plotter for DOS and band structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSDOSPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSDOSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'elements'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_cb_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">egrid_interval</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">font</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Times</span> <span class="pre">New</span> <span class="pre">Roman'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tick_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fig_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(11,</span> <span class="pre">8.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2237-L2794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSDOSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'elements'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_cb_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">egrid_interval</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">font</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Times</span> <span class="pre">New</span> <span class="pre">Roman'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tick_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fig_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(11,</span> <span class="pre">8.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2238-L2795"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A joint, aligned band structure and density of states plot. Contributions
 from Jan Pohls as well as the online example from Germain Salvato-Vallverdu:
@@ -4550,7 +4548,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">plt.Axes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">plt.Axes</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2294-L2559"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">plt.Axes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">plt.Axes</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2295-L2560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4574,7 +4572,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L277-L896"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L278-L897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot or get data to facilitate the plotting of band structure.</p>
 <dl class="field-list simple">
@@ -4584,13 +4582,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.add_bs">
-<span class="sig-name descname"><span class="pre">add_bs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L322-L331"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.add_bs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_bs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L323-L332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.add_bs" title="Link to this definition"></a></dt>
 <dd><p>Add bands objects to the BSPlotter.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data">
-<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">split_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L404-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">split_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L405-L516"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
 <dd><p>Get the data nicely formatted for a plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4634,7 +4632,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_np</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L576-L723"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_np</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L577-L724"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib object for the bandstructures plot.
 Multiple bandstructure objs are plotted together if they have the
 same high symm path.</p>
@@ -4662,7 +4660,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.get_ticks">
-<span class="sig-name descname"><span class="pre">get_ticks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L755-L791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ticks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L756-L792"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks" title="Link to this definition"></a></dt>
 <dd><p>Get all ticks and labels for a band structure plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4678,7 +4676,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old">
-<span class="sig-name descname"><span class="pre">get_ticks_old</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L793-L830"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ticks_old</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L794-L831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old" title="Link to this definition"></a></dt>
 <dd><p>Get all ticks and labels for a band structure plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4694,7 +4692,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin">
-<span class="sig-name descname"><span class="pre">plot_brillouin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L878-L896"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_brillouin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L879-L897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin" title="Link to this definition"></a></dt>
 <dd><p>Plot the Brillouin zone.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4708,7 +4706,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.plot_compare">
-<span class="sig-name descname"><span class="pre">plot_compare</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L832-L876"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_compare" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_compare</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L833-L877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_compare" title="Link to this definition"></a></dt>
 <dd><p>Plot two band structure for comparison. One is in red the other in blue
 (no difference in spins). The two band structures need to be defined
 on the same symmetry lines! and the distance between symmetry lines is
@@ -4731,7 +4729,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L741-L753"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L742-L754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4748,7 +4746,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L725-L739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L726-L740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4770,7 +4768,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotterProjected</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L899-L2234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotterProjected</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L900-L2235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter" title="pymatgen.electronic_structure.plotter.BSPlotter"><code class="xref py py-class docutils literal notranslate"><span class="pre">BSPlotter</span></code></a></p>
 <p>Plot or get data to facilitate plotting of projected
 band structure along orbitals, elements or sites.</p>
@@ -4784,7 +4782,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots">
-<span class="sig-name descname"><span class="pre">get_elt_projected_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L1078-L1174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_elt_projected_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L1079-L1175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots" title="Link to this definition"></a></dt>
 <dd><p>Generate a plot with subplots for different elements.</p>
 <p>The blue and red colors are for spin up and spin down
 The size of the dot in the plot corresponds to the value
@@ -4805,7 +4803,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color">
-<span class="sig-name descname"><span class="pre">get_elt_projected_plots_color</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elt_ordered</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L1176-L1267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_elt_projected_plots_color</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elt_ordered</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L1177-L1268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color" title="Link to this definition"></a></dt>
 <dd><p>Generate a pyplot plot where the band structure
 line color depends on the element of the band. where each
 element is associated with red, green or blue.</p>
@@ -4835,7 +4833,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots">
-<span class="sig-name descname"><span class="pre">get_projected_plots_dots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">marker_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L957-L1076"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projected_plots_dots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">marker_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L958-L1077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots" title="Link to this definition"></a></dt>
 <dd><p>Generate a plot with subplots for each element-orbital pair.</p>
 <p>The orbitals are named as in the FATBAND file, e.g. “2p” or “2p_x”.</p>
 <p>he blue and red colors are for spin up and spin down
@@ -4864,7 +4862,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb">
-<span class="sig-name descname"><span class="pre">get_projected_plots_dots_patom_pmorb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dictpa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_morbs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selected_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w_h_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(12,</span> <span class="pre">8)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_column</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L1559-L1741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projected_plots_dots_patom_pmorb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dictpa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_morbs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selected_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w_h_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(12,</span> <span class="pre">8)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_column</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L1560-L1742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb" title="Link to this definition"></a></dt>
 <dd><p>Return a plot composed of subplots for different atoms and orbitals (subshell
 orbitals such as ‘s’, ‘p’, ‘d’ and ‘f’ defined by azimuthal quantum numbers l = 0,
 1, 2 and 3, respectively or individual orbitals like ‘px’, ‘py’ and ‘pz’ defined
@@ -4939,7 +4937,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2797-L3676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2798-L3677"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot Boltztrap data.</p>
 <dl class="field-list simple">
@@ -4949,7 +4947,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers">
-<span class="sig-name descname"><span class="pre">plot_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3632-L3653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3633-L3654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers" title="Link to this definition"></a></dt>
 <dd><p>Plot the carrier concentration in function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4963,7 +4961,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu">
-<span class="sig-name descname"><span class="pre">plot_complexity_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2904-L2961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_complexity_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2905-L2962"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot respect to the chemical potential of the Fermi surface complexity
 factor calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
@@ -4989,7 +4987,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop">
-<span class="sig-name descname"><span class="pre">plot_conductivity_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3410-L3461"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_conductivity_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3411-L3462"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the conductivity in function of doping levels for different
 temperatures.</p>
 <dl class="field-list simple">
@@ -5010,7 +5008,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu">
-<span class="sig-name descname"><span class="pre">plot_conductivity_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2993-L3029"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_conductivity_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2994-L3030"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the conductivity in function of Fermi level. Semi-log plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5030,7 +5028,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp">
-<span class="sig-name descname"><span class="pre">plot_conductivity_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3156-L3209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_conductivity_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3157-L3210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the conductivity in function of temperature for different doping levels.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5050,7 +5048,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos">
-<span class="sig-name descname"><span class="pre">plot_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3619-L3630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3620-L3631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos" title="Link to this definition"></a></dt>
 <dd><p>Plot dos.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5064,7 +5062,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop">
-<span class="sig-name descname"><span class="pre">plot_eff_mass_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3565-L3617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_eff_mass_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3566-L3618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the average effective mass in function of doping levels
 for different temperatures.</p>
 <dl class="field-list simple">
@@ -5085,7 +5083,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp">
-<span class="sig-name descname"><span class="pre">plot_eff_mass_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3318-L3364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_eff_mass_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3319-L3365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the average effective mass in function of temperature
 for different doping levels.</p>
 <dl class="field-list simple">
@@ -5105,7 +5103,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers">
-<span class="sig-name descname"><span class="pre">plot_hall_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3655-L3676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_hall_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3656-L3677"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers" title="Link to this definition"></a></dt>
 <dd><p>Plot the Hall carrier concentration in function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5119,7 +5117,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop">
-<span class="sig-name descname"><span class="pre">plot_power_factor_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3463-L3509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_power_factor_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3464-L3510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the Power Factor in function of doping levels for different temperatures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5139,7 +5137,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu">
-<span class="sig-name descname"><span class="pre">plot_power_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3031-L3068"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_power_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3032-L3069"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the power factor in function of Fermi level. Semi-log plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5159,7 +5157,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp">
-<span class="sig-name descname"><span class="pre">plot_power_factor_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3211-L3263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_power_factor_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3212-L3264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the Power Factor in function of temperature for different doping levels.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5179,7 +5177,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop">
-<span class="sig-name descname"><span class="pre">plot_seebeck_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3366-L3408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3367-L3409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the Seebeck in function of doping levels for different temperatures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5198,7 +5196,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu">
-<span class="sig-name descname"><span class="pre">plot_seebeck_eff_mass_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2844-L2902"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_eff_mass_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2845-L2903"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot respect to the chemical potential of the Seebeck effective mass
 calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
@@ -5224,7 +5222,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu">
-<span class="sig-name descname"><span class="pre">plot_seebeck_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2963-L2991"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L2964-L2992"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the seebeck coefficient in function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5242,7 +5240,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp">
-<span class="sig-name descname"><span class="pre">plot_seebeck_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3107-L3154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3108-L3155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the Seebeck coefficient in function of temperature for different
 doping levels.</p>
 <dl class="field-list simple">
@@ -5262,7 +5260,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop">
-<span class="sig-name descname"><span class="pre">plot_zt_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3511-L3563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_zt_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3512-L3564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the figure of merit zT in function of doping levels for different
 temperatures.</p>
 <dl class="field-list simple">
@@ -5283,7 +5281,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu">
-<span class="sig-name descname"><span class="pre">plot_zt_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3070-L3105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_zt_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3071-L3106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the ZT as function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5306,7 +5304,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp">
-<span class="sig-name descname"><span class="pre">plot_zt_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3265-L3316"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_zt_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3266-L3317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the figure of merit zT in function of temperature for different doping levels.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5331,7 +5329,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CohpPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3679-L3900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CohpPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3680-L3901"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot crystal orbital Hamilton populations (COHPs) or crystal orbital overlap
 populations (COOPs). It is modeled after the DosPlotter object.</p>
@@ -5349,7 +5347,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp">
-<span class="sig-name descname"><span class="pre">add_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3699-L3715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3700-L3716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp" title="Link to this definition"></a></dt>
 <dd><p>Add a COHP for plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5363,7 +5361,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict">
-<span class="sig-name descname"><span class="pre">add_cohp_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3717-L3728"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_cohp_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3718-L3729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict" title="Link to this definition"></a></dt>
 <dd><p>Add a dictionary of COHPs with an optional sorting function
 for the keys.</p>
 <dl class="field-list simple">
@@ -5378,7 +5376,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict">
-<span class="sig-name descname"><span class="pre">get_cohp_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3730-L3739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cohp_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3731-L3740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the added COHPs as a json-serializable dict. Note that if you
 have specified smearing for the COHP plot, the populations returned
 will be the smeared and not the original populations.</p>
@@ -5395,7 +5393,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_negative</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3741-L3875"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_negative</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3742-L3876"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot showing the COHP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5421,7 +5419,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3877-L3888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3878-L3889"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5438,7 +5436,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3890-L3900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L3891-L3901"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5456,7 +5454,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L53-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L51-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot DOS. The interface is extremely flexible given there are many
 different ways in which people want to view DOS.
@@ -5485,7 +5483,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.add_dos">
-<span class="sig-name descname"><span class="pre">add_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L92-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L90-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos" title="Link to this definition"></a></dt>
 <dd><p>Add a DOS for plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5499,7 +5497,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.add_dos_dict">
-<span class="sig-name descname"><span class="pre">add_dos_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L110-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_dos_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L108-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos_dict" title="Link to this definition"></a></dt>
 <dd><p>Add a dictionary of DOSs, with an optional sorting
 function for the keys.</p>
 <dl class="field-list simple">
@@ -5514,7 +5512,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict">
-<span class="sig-name descname"><span class="pre">get_dos_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L122-L131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dos_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L120-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the added doses as a json-serializable dict. Note that if you
 have specified smearing for the DOS plot, the densities returned will
 be the smeared densities, not the original densities.</p>
@@ -5531,7 +5529,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L133-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L131-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot showing the DOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5555,7 +5553,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L247-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L248-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5574,7 +5572,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L262-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L263-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5594,7 +5592,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.fold_point">
-<span class="sig-name descname"><span class="pre">fold_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4227-L4258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.fold_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fold_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4228-L4259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.fold_point" title="Link to this definition"></a></dt>
 <dd><p>Folds a point with coordinates p inside the first Brillouin zone of the lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5613,7 +5611,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_brillouin_zone">
-<span class="sig-name descname"><span class="pre">plot_brillouin_zone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz_lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L4321-L4382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_brillouin_zone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz_lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L4322-L4383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone" title="Link to this definition"></a></dt>
 <dd><p>Plots a 3D representation of the Brillouin zone of the structure.
 Can add to the plot paths, labels and kpoints.</p>
 <dl class="field-list simple">
@@ -5677,7 +5675,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath">
-<span class="sig-name descname"><span class="pre">plot_brillouin_zone_from_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpath</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L4298-L4318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_brillouin_zone_from_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpath</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/plotting.py#L4299-L4319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the plot (as a matplotlib object) of the symmetry line path in</dt><dd><p>the Brillouin Zone.</p>
 </dd>
@@ -5739,7 +5737,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_ellipsoid">
-<span class="sig-name descname"><span class="pre">plot_ellipsoid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hessian</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rescale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arrows</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4385-L4472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_ellipsoid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_ellipsoid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hessian</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rescale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arrows</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4386-L4473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_ellipsoid" title="Link to this definition"></a></dt>
 <dd><p>Plots a 3D ellipsoid rappresenting the Hessian matrix in input.
 Useful to get a graphical visualization of the effective mass
 of a band in a single k-point.</p>
@@ -5772,7 +5770,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_fermi_surface">
-<span class="sig-name descname"><span class="pre">plot_fermi_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiple_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mlab_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transparency_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interactive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L3903-L4088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_fermi_surface" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_fermi_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiple_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mlab_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transparency_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interactive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L3904-L4089"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_fermi_surface" title="Link to this definition"></a></dt>
 <dd><p>Plot the Fermi surface at specific energy value using Boltztrap 1 FERMI
 mode.</p>
 <p>The easiest way to use this plotter is:</p>
@@ -5840,7 +5838,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_labels">
-<span class="sig-name descname"><span class="pre">plot_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4188-L4224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4189-L4225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_labels" title="Link to this definition"></a></dt>
 <dd><p>Add labels to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5863,7 +5861,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_lattice_vectors">
-<span class="sig-name descname"><span class="pre">plot_lattice_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4122-L4149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_lattice_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_lattice_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4123-L4150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_lattice_vectors" title="Link to this definition"></a></dt>
 <dd><p>Add the basis vectors of the lattice provided to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5882,7 +5880,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_path">
-<span class="sig-name descname"><span class="pre">plot_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4152-L4185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_path" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4153-L4186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_path" title="Link to this definition"></a></dt>
 <dd><p>Add a line passing through the coordinates listed in ‘line’ to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5905,7 +5903,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_points">
-<span class="sig-name descname"><span class="pre">plot_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4261-L4295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_points" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4262-L4296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_points" title="Link to this definition"></a></dt>
 <dd><p>Add Points to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5929,7 +5927,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_wigner_seitz">
-<span class="sig-name descname"><span class="pre">plot_wigner_seitz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4091-L4119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_wigner_seitz" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_wigner_seitz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../electronic_structure/plotter.py#L4092-L4120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_wigner_seitz" title="Link to this definition"></a></dt>
 <dd><p>Add the skeleton of the Wigner-Seitz cell of the lattice to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.entries.html b/docs/pymatgen.entries.html
index e5ebaf45356..b5feaee803b 100644
--- a/docs/pymatgen.entries.html
+++ b/docs/pymatgen.entries.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.entries package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.entries.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.ext.html b/docs/pymatgen.ext.html
index e11e8242e4f..d321165487a 100644
--- a/docs/pymatgen.ext.html
+++ b/docs/pymatgen.ext.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.ext namespace &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.ext.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
@@ -56,8 +54,6 @@
 <li><a class="reference internal" href="#pymatgen.ext.cod.COD.get_cod_ids"><code class="docutils literal notranslate"><span class="pre">COD.get_cod_ids()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.ext.cod.COD.get_structure_by_formula"><code class="docutils literal notranslate"><span class="pre">COD.get_structure_by_formula()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.ext.cod.COD.get_structure_by_id"><code class="docutils literal notranslate"><span class="pre">COD.get_structure_by_id()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.ext.cod.COD.query"><code class="docutils literal notranslate"><span class="pre">COD.query()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.ext.cod.COD.url"><code class="docutils literal notranslate"><span class="pre">COD.url</span></code></a></li>
 </ul>
 </li>
 </ul>
@@ -170,29 +166,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">COD</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/cod.py#L42-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">COD</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/cod.py#L42-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>An interface to the Crystallography Open Database.</p>
+<dl class="simple">
+<dt>Reference:</dt><dd><p><a class="reference external" href="https://wiki.crystallography.net/RESTful_API/">https://wiki.crystallography.net/RESTful_API/</a></p>
+</dd>
+</dl>
+<p>Initialize the COD class.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><p><strong>timeout</strong> (<em>int</em>) – request timeout in seconds.</p>
+</dd>
+</dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_cod_ids">
-<span class="sig-name descname"><span class="pre">get_cod_ids</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L59-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_cod_ids" title="Link to this definition"></a></dt>
-<dd><p>Query the COD for all cod ids associated with a formula. Requires
-mysql executable to be in the path.</p>
+<span class="sig-name descname"><span class="pre">get_cod_ids</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/cod.py#L59-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_cod_ids" title="Link to this definition"></a></dt>
+<dd><p>Query the COD for all COD IDs associated with a formula.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>formula</strong> (<em>str</em>) – Formula.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p>List of cod ids.</p>
+<dd class="field-odd"><p><strong>formula</strong> (<em>str</em>) – The formula to request</p>
 </dd>
 </dl>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_structure_by_formula">
-<span class="sig-name descname"><span class="pre">get_structure_by_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L96-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_formula" title="Link to this definition"></a></dt>
-<dd><p>Query the COD for structures by formula. Requires mysql executable to
-be in the path.</p>
+<span class="sig-name descname"><span class="pre">get_structure_by_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'structure'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cod_id'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sg'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/cod.py#L97-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_formula" title="Link to this definition"></a></dt>
+<dd><p>Query the COD for structures by formula.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -201,24 +202,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ul>
 </dd>
 <dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p>Structure, “cod_id”: int, “sg”: “P n m a”}]</p>
+<dd class="field-even"><p>{“structure”: Structure, “cod_id”: int, “sg”: “P n m a”}</p>
 </dd>
 <dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>A list of dict of the format [{“structure”</p>
+<dd class="field-odd"><p>A list of dict of</p>
 </dd>
 </dl>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_structure_by_id">
-<span class="sig-name descname"><span class="pre">get_structure_by_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cod_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/cod.py#L82-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_id" title="Link to this definition"></a></dt>
-<dd><p>Query the COD for a structure by id.</p>
+<span class="sig-name descname"><span class="pre">get_structure_by_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cod_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/cod.py#L78-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_id" title="Link to this definition"></a></dt>
+<dd><p>Query the COD for a structure by ID.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>cod_id</strong> (<em>int</em>) – COD id.</p></li>
-<li><p><strong>timeout</strong> (<em>int</em>) – Timeout for the request in seconds. Default = 600.</p></li>
-<li><p><strong>kwargs</strong> – All kwargs supported by Structure.from_str.</p></li>
+<li><p><strong>cod_id</strong> (<em>int</em>) – COD ID.</p></li>
+<li><p><strong>timeout</strong> (<em>int</em>) – DEPRECATED. request timeout in seconds.</p></li>
+<li><p><strong>kwargs</strong> – kwargs passed to Structure.from_str.</p></li>
 </ul>
 </dd>
 <dt class="field-even">Returns<span class="colon">:</span></dt>
@@ -227,25 +228,6 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 </dd></dl>
 
-<dl class="py method">
-<dt class="sig sig-object py" id="pymatgen.ext.cod.COD.query">
-<span class="sig-name descname"><span class="pre">query</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sql</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../ext/cod.py#L47-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.query" title="Link to this definition"></a></dt>
-<dd><p>Perform a query.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>sql</strong> – SQL string</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p>Response from SQL query.</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="pymatgen.ext.cod.COD.url">
-<span class="sig-name descname"><span class="pre">url</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'www.crystallography.net'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/ext/cod.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.url" title="Link to this definition"></a></dt>
-<dd></dd></dl>
-
 </dd></dl>
 
 </section>
diff --git a/docs/pymatgen.html b/docs/pymatgen.html
index 6ee67620819..e94583f1649 100644
--- a/docs/pymatgen.html
+++ b/docs/pymatgen.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen namespace &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
         <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
     <script src="assets/js/theme.js"></script>
@@ -1430,6 +1428,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.amount_tol"><code class="docutils literal notranslate"><span class="pre">CompoundPhaseDiagram.amount_tol</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.as_dict"><code class="docutils literal notranslate"><span class="pre">CompoundPhaseDiagram.as_dict()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.from_dict"><code class="docutils literal notranslate"><span class="pre">CompoundPhaseDiagram.from_dict()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.num2str"><code class="docutils literal notranslate"><span class="pre">CompoundPhaseDiagram.num2str()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.transform_entries"><code class="docutils literal notranslate"><span class="pre">CompoundPhaseDiagram.transform_entries()</span></code></a></li>
 </ul>
 </li>
@@ -4293,8 +4292,6 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.ext.html#pymatgen.ext.cod.COD.get_cod_ids"><code class="docutils literal notranslate"><span class="pre">COD.get_cod_ids()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.ext.html#pymatgen.ext.cod.COD.get_structure_by_formula"><code class="docutils literal notranslate"><span class="pre">COD.get_structure_by_formula()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.ext.html#pymatgen.ext.cod.COD.get_structure_by_id"><code class="docutils literal notranslate"><span class="pre">COD.get_structure_by_id()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.ext.html#pymatgen.ext.cod.COD.query"><code class="docutils literal notranslate"><span class="pre">COD.query()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.ext.html#pymatgen.ext.cod.COD.url"><code class="docutils literal notranslate"><span class="pre">COD.url</span></code></a></li>
 </ul>
 </li>
 </ul>
@@ -4887,6 +4884,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.from_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_file()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.from_str"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_str()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_structure()</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.get_header"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.get_header()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.structure"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.structure</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.write_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.write_file()</span></code></a></li>
 </ul>
@@ -5730,8 +5728,15 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.has_good_quality_maxDeviation()</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bwdf"><code class="docutils literal notranslate"><span class="pre">Bwdf</span></code></a><ul>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bwdf.centers"><code class="docutils literal notranslate"><span class="pre">Bwdf.centers</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bwdf.bwdf"><code class="docutils literal notranslate"><span class="pre">Bwdf.bwdf</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bwdf.bin_width"><code class="docutils literal notranslate"><span class="pre">Bwdf.bin_width</span></code></a></li>
+</ul>
+</li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge"><code class="docutils literal notranslate"><span class="pre">Charge</span></code></a><ul>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.atomlist"><code class="docutils literal notranslate"><span class="pre">Charge.atomlist</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.is_lcfo"><code class="docutils literal notranslate"><span class="pre">Charge.is_lcfo</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.types"><code class="docutils literal notranslate"><span class="pre">Charge.types</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.mulliken"><code class="docutils literal notranslate"><span class="pre">Charge.mulliken</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.loewdin"><code class="docutils literal notranslate"><span class="pre">Charge.loewdin</span></code></a></li>
@@ -5786,6 +5791,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 </li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist</span></code></a><ul>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.are_coops"><code class="docutils literal notranslate"><span class="pre">Icohplist.are_coops</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.is_lcfo"><code class="docutils literal notranslate"><span class="pre">Icohplist.is_lcfo</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">Icohplist.is_spin_polarized</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.Icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist.Icohplist</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.IcohpCollection"><code class="docutils literal notranslate"><span class="pre">Icohplist.IcohpCollection</span></code></a></li>
@@ -5812,6 +5818,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_density_of_energies"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_density_of_energies</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_fatbands"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_fatbands</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_grosspopulation"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_grosspopulation</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_polarization"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_polarization</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.info_lines"><code class="docutils literal notranslate"><span class="pre">Lobsterout.info_lines</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.info_orthonormalization"><code class="docutils literal notranslate"><span class="pre">Lobsterout.info_orthonormalization</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.is_restart_from_projection"><code class="docutils literal notranslate"><span class="pre">Lobsterout.is_restart_from_projection</span></code></a></li>
@@ -5839,6 +5846,11 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.NciCobiList.ncicobi_list"><code class="docutils literal notranslate"><span class="pre">NciCobiList.ncicobi_list</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Polarization"><code class="docutils literal notranslate"><span class="pre">Polarization</span></code></a><ul>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Polarization.rel_mulliken_pol_vector"><code class="docutils literal notranslate"><span class="pre">Polarization.rel_mulliken_pol_vector</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Polarization.rel_loewdin_pol_vector"><code class="docutils literal notranslate"><span class="pre">Polarization.rel_loewdin_pol_vector</span></code></a></li>
+</ul>
+</li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential"><code class="docutils literal notranslate"><span class="pre">SitePotential</span></code></a><ul>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.atomlist"><code class="docutils literal notranslate"><span class="pre">SitePotential.atomlist</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.types"><code class="docutils literal notranslate"><span class="pre">SitePotential.types</span></code></a></li>
@@ -6081,6 +6093,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.from_dict"><code class="docutils literal notranslate"><span class="pre">Incar.from_dict()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.from_file"><code class="docutils literal notranslate"><span class="pre">Incar.from_file()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.from_str"><code class="docutils literal notranslate"><span class="pre">Incar.from_str()</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.get"><code class="docutils literal notranslate"><span class="pre">Incar.get()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.get_str"><code class="docutils literal notranslate"><span class="pre">Incar.get_str()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.proc_val"><code class="docutils literal notranslate"><span class="pre">Incar.proc_val()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.write_file"><code class="docutils literal notranslate"><span class="pre">Incar.write_file()</span></code></a></li>
@@ -6383,6 +6396,11 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 </ul>
 </li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.UnconvergedVASPWarning"><code class="docutils literal notranslate"><span class="pre">UnconvergedVASPWarning</span></code></a></li>
+<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir"><code class="docutils literal notranslate"><span class="pre">VaspDir</span></code></a><ul>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir.FILE_MAPPINGS"><code class="docutils literal notranslate"><span class="pre">VaspDir.FILE_MAPPINGS</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir.reset"><code class="docutils literal notranslate"><span class="pre">VaspDir.reset()</span></code></a></li>
+</ul>
+</li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspParseError"><code class="docutils literal notranslate"><span class="pre">VaspParseError</span></code></a></li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun"><code class="docutils literal notranslate"><span class="pre">Vasprun</span></code></a><ul>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.ionic_steps"><code class="docutils literal notranslate"><span class="pre">Vasprun.ionic_steps</span></code></a></li>
@@ -6866,7 +6884,6 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.adf.AdfTask.operations"><code class="docutils literal notranslate"><span class="pre">AdfTask.operations</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.adf.is_numeric"><code class="docutils literal notranslate"><span class="pre">is_numeric()</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="pymatgen.io.html#module-pymatgen.io.ase">pymatgen.io.ase module</a><ul>
diff --git a/docs/pymatgen.io.abinit.html b/docs/pymatgen.io.abinit.html
index fb7100f58b4..7c6d3b7a21a 100644
--- a/docs/pymatgen.io.abinit.html
+++ b/docs/pymatgen.io.abinit.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.io.abinit package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.abinit.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
         <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
     <script src="assets/js/theme.js"></script>
diff --git a/docs/pymatgen.io.aims.html b/docs/pymatgen.io.aims.html
index 3dc8b68e2e0..dbd7ec765d6 100644
--- a/docs/pymatgen.io.aims.html
+++ b/docs/pymatgen.io.aims.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.io.aims package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.aims.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
@@ -97,6 +95,7 @@
 <li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_file()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_str"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_str()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_structure()</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.get_header"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.get_header()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.structure"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.structure</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.write_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.write_file()</span></code></a></li>
 </ul>
@@ -283,13 +282,15 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a><ul>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.user_params"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_params</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_kpoints_settings</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.use_structure_charge</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.d2k()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recip_cell"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.d2k_recip_cell()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.get_input_set()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.get_parameter_updates()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.k2d()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id0"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_kpoints_settings</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id1"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_params</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id0"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.use_structure_charge</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id1"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_kpoints_settings</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id2"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_params</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputSet"><code class="docutils literal notranslate"><span class="pre">AimsInputSet</span></code></a><ul>
@@ -309,17 +310,17 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.BandStructureSetGenerator"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator</span></code></a><ul>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.k_point_density</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id2"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.calc_type</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id3"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.get_parameter_updates()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id3"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.k_point_density</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id4"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.k_point_density</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.GWSetGenerator"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator</span></code></a><ul>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.k_point_density</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id4"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.calc_type</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id5"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.GWSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.get_parameter_updates()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id5"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.k_point_density</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id6"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.k_point_density</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.prepare_band_input"><code class="docutils literal notranslate"><span class="pre">prepare_band_input()</span></code></a></li>
@@ -342,26 +343,26 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.relax_cell</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.max_force</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator.method"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.method</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id6"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.calc_type</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id7"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.get_parameter_updates()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id7"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.max_force</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id8"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.method</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id9"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.relax_cell</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id8"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.max_force</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id9"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.method</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id10"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.relax_cell</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator</span></code></a><ul>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator.host"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.host</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator.port"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.port</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id10"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.calc_type</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id11"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.get_parameter_updates()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id11"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.host</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id12"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.port</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id12"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.host</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id13"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.port</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.StaticSetGenerator"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator</span></code></a><ul>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.calc_type</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id13"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.calc_type</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id14"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.StaticSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.get_parameter_updates()</span></code></a></li>
 </ul>
 </li>
@@ -378,7 +379,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 </li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator</span></code></a><ul>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.calc_type</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id14"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.calc_type</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#id15"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.get_parameter_updates()</span></code></a></li>
 </ul>
 </li>
@@ -398,7 +399,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Works for aims cube objects, geometry.in and control.in</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsControlIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_parameters:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L417-L689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsControlIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_parameters:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L424-L696"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An FHI-aims control.in file.</p>
 <dl class="py attribute">
@@ -415,13 +416,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L669-L675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L676-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the geometry.in file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L677-L689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L684-L696"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -435,7 +436,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str">
-<span class="sig-name descname"><span class="pre">get_aims_control_parameter_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L492-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_aims_control_parameter_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L499-L512"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str" title="Link to this definition"></a></dt>
 <dd><p>Get the string needed to add a parameter to the control.in file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -456,7 +457,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_content">
-<span class="sig-name descname"><span class="pre">get_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L507-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_content" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L514-L610"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_content" title="Link to this definition"></a></dt>
 <dd><p>Get the content of the file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -478,7 +479,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_species_block">
-<span class="sig-name descname"><span class="pre">get_species_block</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L647-L667"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_species_block" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_species_block</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L654-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_species_block" title="Link to this definition"></a></dt>
 <dd><p>Get the basis set information for a structure</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -507,7 +508,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L605-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L612-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the control.in file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -533,7 +534,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin:</span> <span class="pre">Sequence[float]</span> <span class="pre">|</span> <span class="pre">Tuple3Floats</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges:</span> <span class="pre">Sequence[Sequence[float]]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points:</span> <span class="pre">Sequence[int]</span> <span class="pre">|</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'cube'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elf_type:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L260-L414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin:</span> <span class="pre">Sequence[float]</span> <span class="pre">|</span> <span class="pre">Tuple3Floats</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges:</span> <span class="pre">Sequence[Sequence[float]]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points:</span> <span class="pre">Sequence[int]</span> <span class="pre">|</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'cube'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elf_type:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L267-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>The FHI-aims cubes.</p>
 <dl class="py attribute">
@@ -643,7 +644,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L385-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L392-L406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the geometry.in file.</p>
 </dd></dl>
 
@@ -675,7 +676,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L401-L414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L408-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -716,7 +717,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsGeometryIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L38-L228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsGeometryIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L39-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Representation of an aims geometry.in file.</p>
 <dl class="py attribute">
@@ -744,7 +745,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L207-L214"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L214-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the geometry.in file.</p>
 </dd></dl>
 
@@ -756,7 +757,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L216-L228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L223-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -770,7 +771,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L120-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L121-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_file" title="Link to this definition"></a></dt>
 <dd><p>Create an AimsGeometryIn from an input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -787,7 +788,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L51-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L52-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_str" title="Link to this definition"></a></dt>
 <dd><p>Create an input from the content of an input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -801,7 +802,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L134-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L135-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Construct an input file from an input structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -816,6 +817,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 </dd></dl>
 
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.get_header">
+<span class="sig-name descname"><span class="pre">get_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L182-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.get_header" title="Link to this definition"></a></dt>
+<dd><p>A header of geometry.in file</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – A name of the file for the header</p>
+</dd>
+</dl>
+</dd></dl>
+
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.structure">
 <em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.structure" title="Link to this definition"></a></dt>
@@ -824,7 +836,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L186-L205"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L196-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the geometry.in file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -840,7 +852,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsSpeciesFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L692-L788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsSpeciesFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L699-L795"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>An FHI-aims single species’ defaults file.</p>
 <dl class="py attribute">
@@ -867,7 +879,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L781-L783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L788-L790"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary representation of the species’ defaults file.</p>
 </dd></dl>
 
@@ -883,13 +895,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L785-L788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L792-L795"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Deserialization of the AimsSpeciesFile object</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_element_and_basis_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L725-L769"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_element_and_basis_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L732-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name" title="Link to this definition"></a></dt>
 <dd><p>Initialize from element and basis names.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -909,7 +921,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L711-L723"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L718-L730"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file" title="Link to this definition"></a></dt>
 <dd><p>Initialize from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -933,7 +945,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesDefaults</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L791-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesDefaults</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L798-L883"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A list containing a set of species’ defaults objects with
 methods to read and write them to files</p>
@@ -952,19 +964,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="pymatgen.io.aims.inputs.SpeciesDefaults"><span class="pre">SpeciesDefaults</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L876-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="pymatgen.io.aims.inputs.SpeciesDefaults"><span class="pre">SpeciesDefaults</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L880-L883"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Deserialization of the SpeciesDefaults object</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L849-L864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L856-L868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Initialize species defaults from a structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.to_dict">
-<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L866-L874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/inputs.py#L870-L878"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary representation of the species’ defaults</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.io.aims.sets.html b/docs/pymatgen.io.aims.sets.html
index 7d1c288359d..b64a6f5227c 100644
--- a/docs/pymatgen.io.aims.sets.html
+++ b/docs/pymatgen.io.aims.sets.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.io.aims.sets package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.aims.sets.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
@@ -55,13 +53,15 @@
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a><ul>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_params"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_params</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_kpoints_settings</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.use_structure_charge</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.d2k()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recip_cell"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.d2k_recip_cell()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.get_input_set()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.get_parameter_updates()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.k2d()</span></code></a></li>
-<li><a class="reference internal" href="#id0"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_kpoints_settings</span></code></a></li>
-<li><a class="reference internal" href="#id1"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_params</span></code></a></li>
+<li><a class="reference internal" href="#id0"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.use_structure_charge</span></code></a></li>
+<li><a class="reference internal" href="#id1"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_kpoints_settings</span></code></a></li>
+<li><a class="reference internal" href="#id2"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_params</span></code></a></li>
 </ul>
 </li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet"><code class="docutils literal notranslate"><span class="pre">AimsInputSet</span></code></a><ul>
@@ -81,17 +81,17 @@
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator</span></code></a><ul>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.calc_type</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.k_point_density</span></code></a></li>
-<li><a class="reference internal" href="#id2"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.calc_type</span></code></a></li>
+<li><a class="reference internal" href="#id3"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.calc_type</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.get_parameter_updates()</span></code></a></li>
-<li><a class="reference internal" href="#id3"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.k_point_density</span></code></a></li>
+<li><a class="reference internal" href="#id4"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.k_point_density</span></code></a></li>
 </ul>
 </li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.GWSetGenerator"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator</span></code></a><ul>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.calc_type</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.k_point_density</span></code></a></li>
-<li><a class="reference internal" href="#id4"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.calc_type</span></code></a></li>
+<li><a class="reference internal" href="#id5"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.calc_type</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.get_parameter_updates()</span></code></a></li>
-<li><a class="reference internal" href="#id5"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.k_point_density</span></code></a></li>
+<li><a class="reference internal" href="#id6"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.k_point_density</span></code></a></li>
 </ul>
 </li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.bs.prepare_band_input"><code class="docutils literal notranslate"><span class="pre">prepare_band_input()</span></code></a></li>
@@ -114,26 +114,26 @@
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.relax_cell</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.max_force</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.method"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.method</span></code></a></li>
-<li><a class="reference internal" href="#id6"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.calc_type</span></code></a></li>
+<li><a class="reference internal" href="#id7"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.calc_type</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.get_parameter_updates()</span></code></a></li>
-<li><a class="reference internal" href="#id7"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.max_force</span></code></a></li>
-<li><a class="reference internal" href="#id8"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.method</span></code></a></li>
-<li><a class="reference internal" href="#id9"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.relax_cell</span></code></a></li>
+<li><a class="reference internal" href="#id8"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.max_force</span></code></a></li>
+<li><a class="reference internal" href="#id9"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.method</span></code></a></li>
+<li><a class="reference internal" href="#id10"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.relax_cell</span></code></a></li>
 </ul>
 </li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator</span></code></a><ul>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.calc_type</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.host"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.host</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.port"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.port</span></code></a></li>
-<li><a class="reference internal" href="#id10"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.calc_type</span></code></a></li>
+<li><a class="reference internal" href="#id11"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.calc_type</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.get_parameter_updates()</span></code></a></li>
-<li><a class="reference internal" href="#id11"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.host</span></code></a></li>
-<li><a class="reference internal" href="#id12"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.port</span></code></a></li>
+<li><a class="reference internal" href="#id12"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.host</span></code></a></li>
+<li><a class="reference internal" href="#id13"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.port</span></code></a></li>
 </ul>
 </li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.core.StaticSetGenerator"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator</span></code></a><ul>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.calc_type</span></code></a></li>
-<li><a class="reference internal" href="#id13"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.calc_type</span></code></a></li>
+<li><a class="reference internal" href="#id14"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.calc_type</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.get_parameter_updates()</span></code></a></li>
 </ul>
 </li>
@@ -150,7 +150,7 @@
 </li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator</span></code></a><ul>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.calc_type</span></code></a></li>
-<li><a class="reference internal" href="#id14"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.calc_type</span></code></a></li>
+<li><a class="reference internal" href="#id15"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.calc_type</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.get_parameter_updates()</span></code></a></li>
 </ul>
 </li>
@@ -194,7 +194,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module defining base FHI-aims input set and generator.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L179-L430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L179-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
 <p>A class to generate Aims input sets.</p>
 <dl class="py attribute">
@@ -221,9 +221,22 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 </dd></dl>
 
+<dl class="py attribute">
+<dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge">
+<span class="sig-name descname"><span class="pre">use_structure_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge" title="Link to this definition"></a></dt>
+<dd><p>If set to True, then the overall charge of the
+structure (structure.charge) is used to set the <cite>charge</cite> variable in the
+<cite>control.in</cite>. Default is False.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Type<span class="colon">:</span></dt>
+<dd class="field-odd"><p>bool</p>
+</dd>
+</dl>
+</dd></dl>
+
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.d2k">
-<span class="sig-name descname"><span class="pre">d2k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L359-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">d2k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L366-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k" title="Link to this definition"></a></dt>
 <dd><p>Convert k-point density to Monkhorst-Pack grid size.</p>
 <p>inspired by [ase.calculators.calculator.kptdensity2monkhorstpack]</p>
 <dl class="field-list simple">
@@ -247,7 +260,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recip_cell">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d2k_recip_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">recip_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L398-L430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recip_cell" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d2k_recip_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">recip_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L405-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recip_cell" title="Link to this definition"></a></dt>
 <dd><p>Convert k-point density to Monkhorst-Pack grid size.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -273,7 +286,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="pymatgen.io.aims.sets.base.AimsInputSet"><span class="pre">AimsInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L194-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="pymatgen.io.aims.sets.base.AimsInputSet"><span class="pre">AimsInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L198-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Generate an AimsInputSet object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -295,7 +308,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L343-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L350-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Update the parameters for a given calculation type.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -315,7 +328,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.k2d">
-<span class="sig-name descname"><span class="pre">k2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L382-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L389-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d" title="Link to this definition"></a></dt>
 <dd><p>Generate the kpoint density in each direction from given k_grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -337,12 +350,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">use_structure_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id1">
-<span class="sig-name descname"><span class="pre">user_params</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="id2">
+<span class="sig-name descname"><span class="pre">user_params</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -453,7 +471,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.recursive_update">
-<span class="sig-name descname"><span class="pre">recursive_update</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L433-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.recursive_update" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">recursive_update</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/base.py#L440-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.recursive_update" title="Link to this definition"></a></dt>
 <dd><p>Update a dictionary recursively and return it.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -481,7 +499,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Input sets for band structure calculations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.BandStructureSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructureSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'bands'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/bs.py#L61-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructureSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'bands'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/bs.py#L61-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>A generator for the band structure calculation input set.</p>
 <dl class="py attribute">
@@ -507,8 +525,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="id2">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'bands'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py" id="id3">
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'bands'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
@@ -532,15 +550,15 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="id3">
-<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py" id="id4">
+<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.GWSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GWSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'GW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/bs.py#L93-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GWSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'GW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/bs.py#L93-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>A generator for the input set for calculations employing GW self-energy correction.</p>
 <dl class="py attribute">
@@ -566,8 +584,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="id4">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GW'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py" id="id5">
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GW'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
@@ -591,8 +609,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="id5">
-<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py" id="id6">
+<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -617,7 +635,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module defining core FHI-aims input set generators.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.MDSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MDSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'md'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'nve'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble_specs:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_velocities:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L110-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MDSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'md'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'nve'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble_specs:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_velocities:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L110-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.MDSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>A class for generating FHI-aims input sets for molecular dynamics calculations.</p>
 <dl class="field-list simple">
@@ -697,7 +715,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'relaxation'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'trm'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L47-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'relaxation'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'trm'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L47-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>Generate FHI-aims relax sets for optimizing internal coordinates and lattice params.</p>
 <dl class="py attribute">
@@ -745,8 +763,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="id6">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'relaxation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py" id="id7">
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'relaxation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
@@ -770,25 +788,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">max_force</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py" id="id8">
+<span class="sig-name descname"><span class="pre">max_force</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">method</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'trm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py" id="id9">
+<span class="sig-name descname"><span class="pre">method</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'trm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="id9">
-<span class="sig-name descname"><span class="pre">relax_cell</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py" id="id10">
+<span class="sig-name descname"><span class="pre">relax_cell</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SocketIOSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'multi_scf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">host:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'localhost'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">port:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">12345</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L83-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SocketIOSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'multi_scf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">host:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'localhost'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">port:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">12345</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L83-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>Generate FHI-aims input sets for running with the socket.</p>
 <dl class="py attribute">
@@ -825,8 +843,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="id10">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'multi_scf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py" id="id11">
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'multi_scf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
@@ -850,20 +868,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="id11">
-<span class="sig-name descname"><span class="pre">host</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'localhost'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py" id="id12">
+<span class="sig-name descname"><span class="pre">host</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'localhost'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="id12">
-<span class="sig-name descname"><span class="pre">port</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12345</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py" id="id13">
+<span class="sig-name descname"><span class="pre">port</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12345</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.StaticSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StaticSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'static'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L24-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StaticSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'static'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/core.py#L24-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>Common class for ground-state generators.</p>
 <dl class="py attribute">
@@ -878,8 +896,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="id13">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py" id="id14">
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
@@ -910,7 +928,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Define the InputSetGenerators for FHI-aims magnetism calculations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticRelaxSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'relaxation'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'trm'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/magnetism.py#L41-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticRelaxSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'relaxation'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'trm'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/magnetism.py#L41-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticRelaxSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator" title="pymatgen.io.aims.sets.core.RelaxSetGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">RelaxSetGenerator</span></code></a></p>
 <p>Generate FHI-aims relax sets for optimizing internal coordinates and lattice params.</p>
 <dl class="py attribute">
@@ -981,7 +999,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticStaticSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'static'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/magnetism.py#L16-L38"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticStaticSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'static'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/aims/sets/magnetism.py#L16-L38"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.core.StaticSetGenerator" title="pymatgen.io.aims.sets.core.StaticSetGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">StaticSetGenerator</span></code></a></p>
 <p>Common class for ground-state generators.</p>
 <dl class="py attribute">
@@ -996,8 +1014,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dd></dl>
 
 <dl class="py attribute">
-<dt class="sig sig-object py" id="id14">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
+<dt class="sig sig-object py" id="id15">
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/aims/sets/magnetism.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
diff --git a/docs/pymatgen.io.cp2k.html b/docs/pymatgen.io.cp2k.html
index 779e1c52c67..3d0e85fafb6 100644
--- a/docs/pymatgen.io.cp2k.html
+++ b/docs/pymatgen.io.cp2k.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.io.cp2k package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.cp2k.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.io.exciting.html b/docs/pymatgen.io.exciting.html
index 26a6d2fa961..1aa05bc2a4b 100644
--- a/docs/pymatgen.io.exciting.html
+++ b/docs/pymatgen.io.exciting.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.io.exciting package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.exciting.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.io.feff.html b/docs/pymatgen.io.feff.html
index 54d11d8dee8..e829ebe33ef 100644
--- a/docs/pymatgen.io.feff.html
+++ b/docs/pymatgen.io.feff.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.io.feff package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.feff.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.io.html b/docs/pymatgen.io.html
index 21b8c2a8e20..1ece8100a1b 100644
--- a/docs/pymatgen.io.html
+++ b/docs/pymatgen.io.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.io namespace &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
         <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
     <script src="assets/js/theme.js"></script>
@@ -101,7 +99,6 @@
 <li><a class="reference internal" href="#pymatgen.io.adf.AdfTask.operations"><code class="docutils literal notranslate"><span class="pre">AdfTask.operations</span></code></a></li>
 </ul>
 </li>
-<li><a class="reference internal" href="#pymatgen.io.adf.is_numeric"><code class="docutils literal notranslate"><span class="pre">is_numeric()</span></code></a></li>
 </ul>
 </li>
 <li><a class="reference internal" href="#module-pymatgen.io.ase">pymatgen.io.ase module</a><ul>
@@ -1176,13 +1173,15 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a><ul>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.user_params"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_params</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_kpoints_settings</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.use_structure_charge</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.d2k()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recip_cell"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.d2k_recip_cell()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.get_input_set()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.get_parameter_updates()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.k2d()</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id0"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_kpoints_settings</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id1"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_params</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id0"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.use_structure_charge</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id1"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_kpoints_settings</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id2"><code class="docutils literal notranslate"><span class="pre">AimsInputGenerator.user_params</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.base.AimsInputSet"><code class="docutils literal notranslate"><span class="pre">AimsInputSet</span></code></a><ul>
@@ -1202,17 +1201,17 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.BandStructureSetGenerator"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator</span></code></a><ul>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.k_point_density</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id2"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.calc_type</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id3"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.get_parameter_updates()</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id3"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.k_point_density</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id4"><code class="docutils literal notranslate"><span class="pre">BandStructureSetGenerator.k_point_density</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.GWSetGenerator"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator</span></code></a><ul>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.k_point_density</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id4"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.calc_type</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id5"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.GWSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.get_parameter_updates()</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id5"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.k_point_density</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id6"><code class="docutils literal notranslate"><span class="pre">GWSetGenerator.k_point_density</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.bs.prepare_band_input"><code class="docutils literal notranslate"><span class="pre">prepare_band_input()</span></code></a></li>
@@ -1235,26 +1234,26 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.relax_cell</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.max_force</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator.method"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.method</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id6"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.calc_type</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id7"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.RelaxSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.get_parameter_updates()</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id7"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.max_force</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id8"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.method</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id9"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.relax_cell</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id8"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.max_force</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id9"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.method</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id10"><code class="docutils literal notranslate"><span class="pre">RelaxSetGenerator.relax_cell</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator</span></code></a><ul>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator.host"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.host</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator.port"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.port</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id10"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.calc_type</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id11"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.SocketIOSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.get_parameter_updates()</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id11"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.host</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id12"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.port</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id12"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.host</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id13"><code class="docutils literal notranslate"><span class="pre">SocketIOSetGenerator.port</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.StaticSetGenerator"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator</span></code></a><ul>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.calc_type</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id13"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.calc_type</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id14"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.core.StaticSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">StaticSetGenerator.get_parameter_updates()</span></code></a></li>
 </ul>
 </li>
@@ -1271,7 +1270,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 </li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator</span></code></a><ul>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.calc_type"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.calc_type</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id14"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.calc_type</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#id15"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.calc_type</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.sets.html#pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.get_parameter_updates"><code class="docutils literal notranslate"><span class="pre">MagneticStaticSetGenerator.get_parameter_updates()</span></code></a></li>
 </ul>
 </li>
@@ -1327,6 +1326,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.from_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_file()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.from_str"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_str()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.from_structure()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.get_header"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.get_header()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.structure"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.structure</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.write_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.write_file()</span></code></a></li>
 </ul>
@@ -2170,8 +2170,15 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.has_good_quality_maxDeviation()</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bwdf"><code class="docutils literal notranslate"><span class="pre">Bwdf</span></code></a><ul>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bwdf.centers"><code class="docutils literal notranslate"><span class="pre">Bwdf.centers</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bwdf.bwdf"><code class="docutils literal notranslate"><span class="pre">Bwdf.bwdf</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Bwdf.bin_width"><code class="docutils literal notranslate"><span class="pre">Bwdf.bin_width</span></code></a></li>
+</ul>
+</li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge"><code class="docutils literal notranslate"><span class="pre">Charge</span></code></a><ul>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.atomlist"><code class="docutils literal notranslate"><span class="pre">Charge.atomlist</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.is_lcfo"><code class="docutils literal notranslate"><span class="pre">Charge.is_lcfo</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.types"><code class="docutils literal notranslate"><span class="pre">Charge.types</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.mulliken"><code class="docutils literal notranslate"><span class="pre">Charge.mulliken</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Charge.loewdin"><code class="docutils literal notranslate"><span class="pre">Charge.loewdin</span></code></a></li>
@@ -2226,6 +2233,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 </li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist</span></code></a><ul>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.are_coops"><code class="docutils literal notranslate"><span class="pre">Icohplist.are_coops</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.is_lcfo"><code class="docutils literal notranslate"><span class="pre">Icohplist.is_lcfo</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">Icohplist.is_spin_polarized</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.Icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist.Icohplist</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Icohplist.IcohpCollection"><code class="docutils literal notranslate"><span class="pre">Icohplist.IcohpCollection</span></code></a></li>
@@ -2252,6 +2260,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_density_of_energies"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_density_of_energies</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_fatbands"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_fatbands</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_grosspopulation"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_grosspopulation</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.has_polarization"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_polarization</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.info_lines"><code class="docutils literal notranslate"><span class="pre">Lobsterout.info_lines</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.info_orthonormalization"><code class="docutils literal notranslate"><span class="pre">Lobsterout.info_orthonormalization</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Lobsterout.is_restart_from_projection"><code class="docutils literal notranslate"><span class="pre">Lobsterout.is_restart_from_projection</span></code></a></li>
@@ -2279,6 +2288,11 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.NciCobiList.ncicobi_list"><code class="docutils literal notranslate"><span class="pre">NciCobiList.ncicobi_list</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Polarization"><code class="docutils literal notranslate"><span class="pre">Polarization</span></code></a><ul>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Polarization.rel_mulliken_pol_vector"><code class="docutils literal notranslate"><span class="pre">Polarization.rel_mulliken_pol_vector</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.Polarization.rel_loewdin_pol_vector"><code class="docutils literal notranslate"><span class="pre">Polarization.rel_loewdin_pol_vector</span></code></a></li>
+</ul>
+</li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential"><code class="docutils literal notranslate"><span class="pre">SitePotential</span></code></a><ul>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.atomlist"><code class="docutils literal notranslate"><span class="pre">SitePotential.atomlist</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.lobster.html#pymatgen.io.lobster.outputs.SitePotential.types"><code class="docutils literal notranslate"><span class="pre">SitePotential.types</span></code></a></li>
@@ -2521,6 +2535,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.from_dict"><code class="docutils literal notranslate"><span class="pre">Incar.from_dict()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.from_file"><code class="docutils literal notranslate"><span class="pre">Incar.from_file()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.from_str"><code class="docutils literal notranslate"><span class="pre">Incar.from_str()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.get"><code class="docutils literal notranslate"><span class="pre">Incar.get()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.get_str"><code class="docutils literal notranslate"><span class="pre">Incar.get_str()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.proc_val"><code class="docutils literal notranslate"><span class="pre">Incar.proc_val()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Incar.write_file"><code class="docutils literal notranslate"><span class="pre">Incar.write_file()</span></code></a></li>
@@ -2823,6 +2838,11 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 </ul>
 </li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.UnconvergedVASPWarning"><code class="docutils literal notranslate"><span class="pre">UnconvergedVASPWarning</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir"><code class="docutils literal notranslate"><span class="pre">VaspDir</span></code></a><ul>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir.FILE_MAPPINGS"><code class="docutils literal notranslate"><span class="pre">VaspDir.FILE_MAPPINGS</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspDir.reset"><code class="docutils literal notranslate"><span class="pre">VaspDir.reset()</span></code></a></li>
+</ul>
+</li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VaspParseError"><code class="docutils literal notranslate"><span class="pre">VaspParseError</span></code></a></li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun"><code class="docutils literal notranslate"><span class="pre">Vasprun</span></code></a><ul>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Vasprun.ionic_steps"><code class="docutils literal notranslate"><span class="pre">Vasprun.ionic_steps</span></code></a></li>
@@ -3266,7 +3286,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>IO for ADF files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L523-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L520-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A basic ADF input file writer.</p>
 <p>Initialization method.</p>
@@ -3277,28 +3297,30 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inp_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L535-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inp_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L532-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write an ADF input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>molecule</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The molecule for this task.</p>
+<dd class="field-odd"><ul class="simple">
+<li><p><strong>molecule</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The molecule for this task.</p></li>
+<li><p><strong>inpfile</strong> (<em>str</em>) – The name where the input file will be saved.</p></li>
+</ul>
 </dd>
 </dl>
-<p>inpfile (str): The name where the input file will be saved.</p>
 </dd></dl>
 
 </dd></dl>
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfInputError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L35-L36"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInputError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInputError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>The default error class for ADF.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfKey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L43-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfKey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L33-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>The basic input unit for ADF. A key is a string of characters that does not
 contain a delimiter (blank, comma or equal sign). A key may have multiple
@@ -3320,7 +3342,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.add_option">
-<span class="sig-name descname"><span class="pre">add_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L201-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_option" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L191-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_option" title="Link to this definition"></a></dt>
 <dd><p>Add a new option to this key.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3336,7 +3358,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.add_subkey">
-<span class="sig-name descname"><span class="pre">add_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L174-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_subkey" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L164-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_subkey" title="Link to this definition"></a></dt>
 <dd><p>Add a new subkey to this key.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3349,7 +3371,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L256-L269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L245-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of self.</p>
 </dd></dl>
 
@@ -3360,7 +3382,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L271-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L260-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Construct a MSONable AdfKey object from the JSON dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3377,7 +3399,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L288-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L277-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_str" title="Link to this definition"></a></dt>
 <dd><p>Construct an AdfKey object from the string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3397,7 +3419,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.has_option">
-<span class="sig-name descname"><span class="pre">has_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L244-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_option" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L233-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_option" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>option</strong> (<em>str</em>) – The option.</p>
@@ -3413,7 +3435,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.has_subkey">
-<span class="sig-name descname"><span class="pre">has_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><span class="pre">AdfKey</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L158-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_subkey" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><span class="pre">AdfKey</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L148-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_subkey" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>subkey</strong> (<em>str</em><em> | </em><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – A key name or AdfKey object.</p>
@@ -3429,7 +3451,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.is_block_key">
-<span class="sig-name descname"><span class="pre">is_block_key</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L113-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.is_block_key" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_block_key</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L103-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.is_block_key" title="Link to this definition"></a></dt>
 <dd><p>Return True if this key is a block key.</p>
 </dd></dl>
 
@@ -3441,7 +3463,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.remove_option">
-<span class="sig-name descname"><span class="pre">remove_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L221-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_option" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L210-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_option" title="Link to this definition"></a></dt>
 <dd><p>Remove an option.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3455,7 +3477,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.remove_subkey">
-<span class="sig-name descname"><span class="pre">remove_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L187-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_subkey" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L177-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_subkey" title="Link to this definition"></a></dt>
 <dd><p>Remove the given subkey, if existed, from this AdfKey.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3473,7 +3495,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L564-L804"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L561-L800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A basic ADF output file parser.</p>
 <dl class="py attribute">
@@ -3609,14 +3631,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutputError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L39-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutputError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L29-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutputError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>The default error class for errors raised by <code class="docutils literal notranslate"><span class="pre">AdfOutput</span></code>.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfTask</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'energy'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ADF_RUN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geo_subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L364-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfTask</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'energy'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ADF_RUN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geo_subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L362-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic task for ADF. All settings in this class are independent of molecules.</p>
 <p class="rubric">Notes</p>
@@ -3639,13 +3661,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L481-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L478-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of self.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L496-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L493-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Construct a MSONable AdfTask object from the JSON dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3659,31 +3681,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_basis_set">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_basis_set</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L416-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_basis_set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_basis_set</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L414-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_basis_set" title="Link to this definition"></a></dt>
 <dd><p>Get Default basis set.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_geo">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_geo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L426-L429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_geo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_geo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L424-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_geo" title="Link to this definition"></a></dt>
 <dd><p>Get ADFKey using default geometry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_scf">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_scf</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L421-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_scf" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_scf</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L419-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_scf" title="Link to this definition"></a></dt>
 <dd><p>Get ADF using default SCF.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_units">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_units</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L436-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_units</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L434-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_units" title="Link to this definition"></a></dt>
 <dd><p>Get Default units.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_xc">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_xc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L431-L434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_xc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_xc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L429-L432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_xc" title="Link to this definition"></a></dt>
 <dd><p>Get ADFKey using default XC.</p>
 </dd></dl>
 
@@ -3694,12 +3716,6 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 </dd></dl>
 
-<dl class="py function">
-<dt class="sig sig-object py" id="pymatgen.io.adf.is_numeric">
-<span class="sig-name descname"><span class="pre">is_numeric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/adf.py#L25-L32"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.is_numeric" title="Link to this definition"></a></dt>
-<dd><p>True if input string is numeric and can be converted to an int or a float.</p>
-</dd></dl>
-
 </section>
 <section id="module-pymatgen.io.ase">
 <span id="pymatgen-io-ase-module"></span><h2>pymatgen.io.ase module<a class="headerlink" href="#module-pymatgen.io.ase" title="Link to this heading"></a></h2>
@@ -3707,12 +3723,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Atoms object and pymatgen Structure objects.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AseAtomsAdaptor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L82-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AseAtomsAdaptor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L83-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Adaptor serves as a bridge between ASE Atoms and pymatgen objects.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor.get_atoms">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><span class="pre">SiteCollection</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">msonable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.ase.MSONAtoms" title="pymatgen.io.ase.MSONAtoms"><span class="pre">MSONAtoms</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L85-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><span class="pre">SiteCollection</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">msonable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.ase.MSONAtoms" title="pymatgen.io.ase.MSONAtoms"><span class="pre">MSONAtoms</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L86-L223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_atoms" title="Link to this definition"></a></dt>
 <dd><p>Get ASE Atoms object from pymatgen structure or molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3733,7 +3749,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor.get_molecule">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Molecule]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.core.structure.Molecule'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L353-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Molecule]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.core.structure.Molecule'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L354-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_molecule" title="Link to this definition"></a></dt>
 <dd><p>Get pymatgen molecule from ASE Atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3754,7 +3770,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor.get_structure">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Structure]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L224-L351"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Structure]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L225-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Get pymatgen structure from ASE Atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3777,18 +3793,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.ase.MSONAtoms">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MSONAtoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numbers</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tags</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">momenta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled_positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">celldisp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraint</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L51-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MSONAtoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numbers</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tags</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">momenta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled_positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">celldisp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraint</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L52-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Atoms</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A custom subclass of ASE Atoms that is MSONable, including <cite>.as_dict()</cite> and <cite>.from_dict()</cite> methods.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.MSONAtoms.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L54-L66"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L55-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON serializable dict representation of an object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.MSONAtoms.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L68-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/ase.py#L69-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>d</strong> – Dict representation.</p>
@@ -3854,7 +3870,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 installed. Please consult the openbabel docs <a class="reference external" href="https://openbabel.org">https://openbabel.org</a>.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BabelMolAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">openbabel.OBMol</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">pybel.Molecule</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/babel.py#L43-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BabelMolAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">OBMol</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Molecule</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/babel.py#L43-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Adaptor serves as a bridge between OpenBabel’s Molecule and pymatgen’s
 Molecule.</p>
@@ -6142,7 +6158,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Structure object in the pymatgen.electronic_structure.cohp.py module.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCopl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'COPL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L274-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCopl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'COPL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L281-L374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read COPL files, which contain COHP data.</p>
 <dl class="py attribute">
@@ -6207,7 +6223,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCtrl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'LMASA-47'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L34-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCtrl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'LMASA-47'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L35-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parse CTRL files from the Stuttgart LMTO-ASA code.
 Currently, only HEADER, VERS and the structure can be used.</p>
@@ -6223,7 +6239,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L92-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L93-L131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the CTRL as a dictionary. “SITE” and “CLASS” are of
 the form {‘CATEGORY’: {‘TOKEN’: value}}, the rest is of the
 form ‘TOKEN’/’CATEGORY’: value. It gets the conventional standard
@@ -6234,7 +6250,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L227-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L234-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Creates a CTRL file object from a dictionary. The dictionary
 must contain the items “ALAT”, PLAT” and “SITE”.</p>
 <dl class="simple">
@@ -6259,7 +6275,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L139-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L140-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates a CTRL file object from an existing file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6273,7 +6289,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L154-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L155-L232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_str" title="Link to this definition"></a></dt>
 <dd><p>Creates a CTRL file object from a string. This will mostly be
 used to read an LMTOCtrl object from a CTRL file. Empty spheres
 are ignored.</p>
@@ -6289,14 +6305,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L64-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L65-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.get_str" title="Link to this definition"></a></dt>
 <dd><p>Generate the string representation of the CTRL file. This is
 the minimal CTRL file necessary to execute lmhart.run.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L132-L137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lmto.py#L133-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write a CTRL file with structure, HEADER, and VERS that can be
 used as input for lmhart.run.</p>
 </dd></dl>
@@ -6846,7 +6862,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Utility functions for classical MD subpackage.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.add_conformer">
-<span class="sig-name descname"><span class="pre">add_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tk.Molecule</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L181-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.add_conformer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Molecule</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L181-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.add_conformer" title="Link to this definition"></a></dt>
 <dd><p>Add conformers to an OpenFF Molecule based on the provided geometry.</p>
 <p>If a geometry is provided, infers an OpenFF Molecule from it,
 finds an atom mapping between the inferred molecule and the
@@ -6876,7 +6892,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.assign_partial_charges">
-<span class="sig-name descname"><span class="pre">assign_partial_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L218-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.assign_partial_charges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">assign_partial_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L218-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.assign_partial_charges" title="Link to this definition"></a></dt>
 <dd><p>Assign partial charges to an OpenFF Molecule.</p>
 <p>If partial charges are provided, assigns them to the molecule
 based on the atom mapping. If the molecule has only one atom,
@@ -6904,7 +6920,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.create_openff_mol">
-<span class="sig-name descname"><span class="pre">create_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'am1bcc'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L256-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.create_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">create_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'am1bcc'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L256-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.create_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>Create an OpenFF Molecule from a SMILES string and optional geometry.</p>
 <p>Constructs an OpenFF Molecule from the provided SMILES
 string, adds conformers based on the provided geometry (if
@@ -6936,7 +6952,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.get_atom_map">
-<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inferred_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L123-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.get_atom_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inferred_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L123-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.get_atom_map" title="Link to this definition"></a></dt>
 <dd><p>Compute an atom mapping between two OpenFF Molecules.</p>
 <p>Attempts to find an isomorphism between the molecules, considering various matching
 criteria such as formal charges, stereochemistry, and bond orders. Returns the atom
@@ -6963,7 +6979,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.infer_openff_mol">
-<span class="sig-name descname"><span class="pre">infer_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L161-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.infer_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">infer_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L161-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.infer_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>Infer an OpenFF Molecule from a Pymatgen Molecule.</p>
 <p>Constructs a MoleculeGraph from the Pymatgen Molecule using the OpenBabelNN local
 environment strategy and extends metal edges. Converts the resulting MoleculeGraph
@@ -6983,7 +6999,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.mol_graph_from_openff_mol">
-<span class="sig-name descname"><span class="pre">mol_graph_from_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L78-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_from_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mol_graph_from_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L78-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_from_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>This is designed to closely mirror the graph structure generated by tk.Molecule.to_networkx.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7000,7 +7016,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.mol_graph_to_openff_mol">
-<span class="sig-name descname"><span class="pre">mol_graph_to_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L27-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_to_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mol_graph_to_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/openff.py#L27-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_to_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>Convert a Pymatgen MoleculeGraph to an OpenFF Molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7478,7 +7494,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonopy_structure">
-<span class="sig-name descname"><span class="pre">get_phonopy_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L42-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonopy_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonopy_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">PhonopyAtoms</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L42-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonopy_structure" title="Link to this definition"></a></dt>
 <dd><p>Convert a pymatgen Structure object to a PhonopyAtoms object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7489,7 +7505,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_pmg_structure">
-<span class="sig-name descname"><span class="pre">get_pmg_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phonopy_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L25-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_pmg_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pmg_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phonopy_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PhonopyAtoms</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../../../../monty/src/monty/dev.py#L25-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_pmg_structure" title="Link to this definition"></a></dt>
 <dd><p>Convert a PhonopyAtoms object to pymatgen Structure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7568,7 +7584,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements input and output processing from PWSCF.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'automatic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L22-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'automatic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L22-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Base input file class. Right now, only supports no symmetry and is
 very basic.</p>
@@ -7651,7 +7667,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L281-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L281-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads an PWInput object from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7665,7 +7681,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.proc_val">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L423-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.proc_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L424-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.proc_val" title="Link to this definition"></a></dt>
 <dd><p>Static helper method to convert PWINPUT parameters to proper type, e.g.
 integers, floats, etc.</p>
 <dl class="field-list simple">
@@ -7693,14 +7709,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInputError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L563-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInputError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L564-L565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInputError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">BaseException</span></code></p>
 <p>Error for PWInput.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L567-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L568-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parser for PWSCF output file.</p>
 <dl class="field-list simple">
@@ -7716,7 +7732,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.get_celldm">
-<span class="sig-name descname"><span class="pre">get_celldm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L632-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.get_celldm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_celldm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L633-L641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.get_celldm" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>idx</strong> (<em>int</em>) – index.</p>
@@ -7740,7 +7756,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.read_pattern">
-<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L599-L630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.read_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/pwscf.py#L600-L631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.read_pattern" title="Link to this definition"></a></dt>
 <dd><p>General pattern reading. Uses monty’s regrep method. Takes the same
 arguments.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.io.lammps.html b/docs/pymatgen.io.lammps.html
index a44a8534c39..dc47402a199 100644
--- a/docs/pymatgen.io.lammps.html
+++ b/docs/pymatgen.io.lammps.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.io.lammps package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.lammps.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.io.lobster.html b/docs/pymatgen.io.lobster.html
index 640f8912090..6c84a3eb19a 100644
--- a/docs/pymatgen.io.lobster.html
+++ b/docs/pymatgen.io.lobster.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.io.lobster package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.lobster.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
@@ -114,8 +112,15 @@
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.has_good_quality_maxDeviation()</span></code></a></li>
 </ul>
 </li>
+<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bwdf"><code class="docutils literal notranslate"><span class="pre">Bwdf</span></code></a><ul>
+<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bwdf.centers"><code class="docutils literal notranslate"><span class="pre">Bwdf.centers</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bwdf.bwdf"><code class="docutils literal notranslate"><span class="pre">Bwdf.bwdf</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bwdf.bin_width"><code class="docutils literal notranslate"><span class="pre">Bwdf.bin_width</span></code></a></li>
+</ul>
+</li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge"><code class="docutils literal notranslate"><span class="pre">Charge</span></code></a><ul>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.atomlist"><code class="docutils literal notranslate"><span class="pre">Charge.atomlist</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.is_lcfo"><code class="docutils literal notranslate"><span class="pre">Charge.is_lcfo</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.types"><code class="docutils literal notranslate"><span class="pre">Charge.types</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.mulliken"><code class="docutils literal notranslate"><span class="pre">Charge.mulliken</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.loewdin"><code class="docutils literal notranslate"><span class="pre">Charge.loewdin</span></code></a></li>
@@ -170,6 +175,7 @@
 </li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist</span></code></a><ul>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist.are_coops"><code class="docutils literal notranslate"><span class="pre">Icohplist.are_coops</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist.is_lcfo"><code class="docutils literal notranslate"><span class="pre">Icohplist.is_lcfo</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">Icohplist.is_spin_polarized</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist.Icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist.Icohplist</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist.IcohpCollection"><code class="docutils literal notranslate"><span class="pre">Icohplist.IcohpCollection</span></code></a></li>
@@ -196,6 +202,7 @@
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_density_of_energies"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_density_of_energies</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_fatbands"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_fatbands</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_grosspopulation"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_grosspopulation</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_polarization"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_polarization</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.info_lines"><code class="docutils literal notranslate"><span class="pre">Lobsterout.info_lines</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.info_orthonormalization"><code class="docutils literal notranslate"><span class="pre">Lobsterout.info_orthonormalization</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.is_restart_from_projection"><code class="docutils literal notranslate"><span class="pre">Lobsterout.is_restart_from_projection</span></code></a></li>
@@ -223,6 +230,11 @@
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.NciCobiList.ncicobi_list"><code class="docutils literal notranslate"><span class="pre">NciCobiList.ncicobi_list</span></code></a></li>
 </ul>
 </li>
+<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Polarization"><code class="docutils literal notranslate"><span class="pre">Polarization</span></code></a><ul>
+<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Polarization.rel_mulliken_pol_vector"><code class="docutils literal notranslate"><span class="pre">Polarization.rel_mulliken_pol_vector</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Polarization.rel_loewdin_pol_vector"><code class="docutils literal notranslate"><span class="pre">Polarization.rel_loewdin_pol_vector</span></code></a></li>
+</ul>
+</li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential"><code class="docutils literal notranslate"><span class="pre">SitePotential</span></code></a><ul>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.atomlist"><code class="docutils literal notranslate"><span class="pre">SitePotential.atomlist</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.types"><code class="docutils literal notranslate"><span class="pre">SitePotential.types</span></code></a></li>
@@ -303,7 +315,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 DOI: 10.1002/cplu.202200123.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">settingsdict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L56-L844"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">settingsdict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L56-L853"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserDict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Handle and generate lobsterin files.
 Furthermore, it can also modify INCAR files for LOBSTER, generate KPOINTS files for fatband calculations in LOBSTER,
@@ -317,22 +329,22 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.AVAILABLE_KEYWORDS">
-<span class="sig-name descname"><span class="pre">AVAILABLE_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'basisset':</span> <span class="pre">'basisSet',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpgenerator':</span> <span class="pre">'cohpGenerator',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'ewaldsum':</span> <span class="pre">'EwaldSum',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'kspacecohp':</span> <span class="pre">'kSpaceCOHP',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlcaorealspacewavefunction':</span> <span class="pre">'printLCAORealSpaceWavefunction',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printpawrealspacewavefunction':</span> <span class="pre">'printPAWRealSpaceWavefunction',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'realspacehamiltonian':</span> <span class="pre">'realspaceHamiltonian',</span> <span class="pre">'realspaceoverlap':</span> <span class="pre">'realspaceOverlap',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.AVAILABLE_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AVAILABLE_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'basisset':</span> <span class="pre">'basisSet',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpgenerator':</span> <span class="pre">'cohpGenerator',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'ewaldsum':</span> <span class="pre">'EwaldSum',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'gridbufferforprinting':</span> <span class="pre">'gridBufferForPrinting',</span> <span class="pre">'griddensityforprinting':</span> <span class="pre">'gridDensityForPrinting',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'kspacecohp':</span> <span class="pre">'kSpaceCOHP',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlcaorealspacewavefunction':</span> <span class="pre">'printLCAORealSpaceWavefunction',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printlmosonatomswriteatomicdensities':</span> <span class="pre">'printLmosOnAtomswriteAtomicDensities',</span> <span class="pre">'printmofeatomwise':</span> <span class="pre">'printMofeAtomWise',</span> <span class="pre">'printmofemoleculewise':</span> <span class="pre">'printMofeMoleculeWise',</span> <span class="pre">'printpawrealspacewavefunction':</span> <span class="pre">'printPAWRealSpaceWavefunction',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'realspacehamiltonian':</span> <span class="pre">'realspaceHamiltonian',</span> <span class="pre">'realspaceoverlap':</span> <span class="pre">'realspaceOverlap',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcar':</span> <span class="pre">'skipCar',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skipmofe':</span> <span class="pre">'skipMOFE',</span> <span class="pre">'skipmolecularorbitals':</span> <span class="pre">'skipMolecularOrbitals',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writeatomicorbitals':</span> <span class="pre">'writeAtomicOrbitals',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.AVAILABLE_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.BOOLEAN_KEYWORDS">
-<span class="sig-name descname"><span class="pre">BOOLEAN_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.BOOLEAN_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">BOOLEAN_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printmofeatomwise':</span> <span class="pre">'printMofeAtomWise',</span> <span class="pre">'printmofemoleculewise':</span> <span class="pre">'printMofeMoleculeWise',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcar':</span> <span class="pre">'skipCar',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skipmofe':</span> <span class="pre">'skipMOFE',</span> <span class="pre">'skipmolecularorbitals':</span> <span class="pre">'skipMolecularOrbitals',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writeatomicorbitals':</span> <span class="pre">'writeAtomicOrbitals',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.BOOLEAN_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.FLOAT_KEYWORDS">
-<span class="sig-name descname"><span class="pre">FLOAT_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.FLOAT_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">FLOAT_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'gridbufferforprinting':</span> <span class="pre">'gridBufferForPrinting',</span> <span class="pre">'griddensityforprinting':</span> <span class="pre">'gridDensityForPrinting',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.FLOAT_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.LIST_KEYWORDS">
-<span class="sig-name descname"><span class="pre">LIST_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.LIST_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LIST_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom',</span> <span class="pre">'printlmosonatomswriteatomicdensities':</span> <span class="pre">'printLmosOnAtomswriteAtomicDensities'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.LIST_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
@@ -342,13 +354,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L267-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L276-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.diff">
-<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L195-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L204-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.diff" title="Link to this definition"></a></dt>
 <dd><p>Compare two Lobsterin and find which parameters are the same.
 Similar to the diff method of Incar.</p>
 <dl class="field-list simple">
@@ -366,7 +378,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L274-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L283-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -379,7 +391,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lobsterin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L569-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lobsterin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L578-L627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_file" title="Link to this definition"></a></dt>
 <dd><p>Create Lobsterin from lobsterin file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -393,7 +405,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_all_possible_basis_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_min</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_max</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L384-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_all_possible_basis_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_min</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_max</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L393-L430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -418,7 +430,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.get_basis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L347-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_basis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L356-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_basis" title="Link to this definition"></a></dt>
 <dd><p>Get the basis functions from given potcar_symbols, e.g., [“Fe_pv”, “Si”].</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -436,7 +448,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">standard_calculations_from_vasp_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">INCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POTCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Vasprun_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict_for_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'standard'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L656-L844"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">standard_calculations_from_vasp_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">INCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POTCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Vasprun_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict_for_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'standard'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L665-L853"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files" title="Link to this definition"></a></dt>
 <dd><p>Generate lobsterin with standard settings.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -468,7 +480,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_INCAR">
-<span class="sig-name descname"><span class="pre">write_INCAR</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">incar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">incar_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poscar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">further_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L311-L345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_INCAR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_INCAR</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">incar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">incar_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poscar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">further_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L320-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_INCAR" title="Link to this definition"></a></dt>
 <dd><p>Write INCAR file. Will only make the run static, insert NBANDS,
 set ISYM=0, LWAVE=True and you have to check for the rest.</p>
 <dl class="field-list simple">
@@ -486,7 +498,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_KPOINTS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">KPOINTS_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(5,</span> <span class="pre">5,</span> <span class="pre">5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L442-L567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_KPOINTS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">KPOINTS_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(5,</span> <span class="pre">5,</span> <span class="pre">5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L451-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS" title="Link to this definition"></a></dt>
 <dd><p>Write a gamma-centered KPOINTS file for LOBSTER.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -508,7 +520,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_POSCAR_with_standard_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POSCAR_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L423-L440"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_POSCAR_with_standard_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POSCAR_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L432-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive" title="Link to this definition"></a></dt>
 <dd><p>Write a POSCAR with the standard primitive cell.
 This is needed to arrive at the correct kpath.</p>
 <dl class="field-list simple">
@@ -524,7 +536,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin">
-<span class="sig-name descname"><span class="pre">write_lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lobsterin'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwritedict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L240-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lobsterin'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwritedict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L249-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin" title="Link to this definition"></a></dt>
 <dd><p>Write a lobsterin file, and recover keys to Camel case.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -540,7 +552,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.get_all_possible_basis_combinations">
-<span class="sig-name descname"><span class="pre">get_all_possible_basis_combinations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L847-L888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.get_all_possible_basis_combinations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_possible_basis_combinations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/inputs.py#L856-L897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.get_all_possible_basis_combinations" title="Link to this definition"></a></dt>
 <dd><p>Get all possible basis combinations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -925,7 +937,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 DOI: 10.1002/cplu.202200123.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bandoverlaps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bandOverlaps.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_overlaps_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1452-L1606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bandoverlaps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bandOverlaps.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_overlaps_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1560-L1714"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read bandOverlaps.lobster files, which are not created during every LOBSTER run.</p>
 <dl class="py attribute">
@@ -981,7 +993,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands">
-<span class="sig-name descname"><span class="pre">has_good_quality_check_occupied_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_down</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1558-L1601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_good_quality_check_occupied_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_down</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1666-L1709"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands" title="Link to this definition"></a></dt>
 <dd><p>Check if the deviation from the ideal bandoverlap of all occupied bands
 is smaller or equal to limit_deviation.</p>
 <dl class="field-list simple">
@@ -1004,7 +1016,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation">
-<span class="sig-name descname"><span class="pre">has_good_quality_maxDeviation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limit_maxDeviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1546-L1556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_good_quality_maxDeviation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limit_maxDeviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1654-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation" title="Link to this definition"></a></dt>
 <dd><p>Check if the maxDeviation from the ideal bandoverlap is smaller
 or equal to a limit.</p>
 <dl class="field-list simple">
@@ -1022,11 +1034,61 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 </dd></dl>
 
+<dl class="py class">
+<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bwdf">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bwdf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BWDF.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">centers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bwdf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin_width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2410-L2458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf" title="Link to this definition"></a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
+<p>Read BWDF.lobster/BWDFCOHP.lobster file generated by LOBSTER.</p>
+<dl class="py attribute">
+<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bwdf.centers">
+<span class="sig-name descname"><span class="pre">centers</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf.centers" title="Link to this definition"></a></dt>
+<dd><p>Bond length centers for the distribution.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Type<span class="colon">:</span></dt>
+<dd class="field-odd"><p>NDArray</p>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bwdf.bwdf">
+<span class="sig-name descname"><span class="pre">bwdf</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf.bwdf" title="Link to this definition"></a></dt>
+<dd><p>Bond weighted distribution function.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Type<span class="colon">:</span></dt>
+<dd class="field-odd"><p>dict[<a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, NDArray]</p>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bwdf.bin_width">
+<span class="sig-name descname"><span class="pre">bin_width</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf.bin_width" title="Link to this definition"></a></dt>
+<dd><p>Bin width used for computing the distribution by LOBSTER.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Type<span class="colon">:</span></dt>
+<dd class="field-odd"><p>float</p>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><ul class="simple">
+<li><p><strong>filename</strong> (<em>PathLike</em>) – The “BWDF.lobster” file. Can also read BWDFCOHP.lobster.</p></li>
+<li><p><strong>centers</strong> (<em>NDArray</em>) – Bond length centers for the distribution.</p></li>
+<li><p><strong>bwdf</strong> (<em>dict</em><em>[</em><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em>, </em><em>NDArray</em><em>]</em>) – Bond weighted distribution function.</p></li>
+<li><p><strong>bin_width</strong> (<em>float</em>) – Bin width used for computing the distribution by LOBSTER.</p></li>
+</ul>
+</dd>
+</dl>
+</dd></dl>
+
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CHARGE.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L798-L871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CHARGE.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L861-L945"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
-<p>Read CHARGE files generated by LOBSTER.</p>
+<p>Read CHARGE.lobster/ CHARGE.LCFO.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.atomlist">
 <span class="sig-name descname"><span class="pre">atomlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.atomlist" title="Link to this definition"></a></dt>
@@ -1038,6 +1100,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 </dd></dl>
 
+<dl class="py attribute">
+<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.is_lcfo">
+<span class="sig-name descname"><span class="pre">is_lcfo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.is_lcfo" title="Link to this definition"></a></dt>
+<dd><p>Whether the CHARGE file is from LCFO analysis. Default is False.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Type<span class="colon">:</span></dt>
+<dd class="field-odd"><p>bool</p>
+</dd>
+</dl>
+</dd></dl>
+
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.types">
 <span class="sig-name descname"><span class="pre">types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.types" title="Link to this definition"></a></dt>
@@ -1086,6 +1159,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>filename</strong> (<em>PathLike</em>) – The CHARGE file, typically “CHARGE.lobster”.</p></li>
+<li><p><strong>is_lcfo</strong> (<em>bool</em>) – Whether the CHARGE file is from LCFO analysis. Default is False.</p></li>
 <li><p><strong>num_atoms</strong> (<em>int</em>) – Number of atoms in the structure.</p></li>
 <li><p><strong>atomlist</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Atoms in the structure.</p></li>
 <li><p><strong>types</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Unique species in the structure.</p></li>
@@ -1106,7 +1180,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.get_structure_with_charges">
-<span class="sig-name descname"><span class="pre">get_structure_with_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L848-L861"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.get_structure_with_charges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L918-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.get_structure_with_charges" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with Mulliken and Loewdin charges as site properties</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1122,9 +1196,9 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohpcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L59-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohpcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L59-L337"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>Read COHPCAR/COOPCAR/COBICAR files generated by LOBSTER.</p>
+<p>Read COXXCAR.lobster/COXXCAR.LCFO.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.cohp_data">
 <span class="sig-name descname"><span class="pre">cohp_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.cohp_data" title="Link to this definition"></a></dt>
@@ -1206,6 +1280,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Default is False.</p></li>
 <li><p><strong>are_multi_center_cobis</strong> (<em>bool</em>) – Whether the file include multi-center COBIs (True)
 or two-center COBIs (False). Default is False.</p></li>
+<li><p><strong>is_lcfo</strong> (<em>bool</em>) – Whether the COXXCAR file is from LCFO analysis.</p></li>
 <li><p><strong>filename</strong> (<em>PathLike</em>) – The COHPCAR file. If it is None, the default
 file name will be chosen, depending on the value of are_coops.</p></li>
 </ul>
@@ -1215,7 +1290,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Doscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DOSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L644-L795"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Doscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DOSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L694-L858"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Store LOBSTER’s projected DOS and local projected DOS.
 The beforehand quantum-chemical calculation was performed with VASP.</p>
@@ -1308,6 +1383,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>doscar</strong> (<em>PathLike</em>) – The DOSCAR file, typically “DOSCAR.lobster”.</p></li>
+<li><p><strong>is_lcfo</strong> (<em>bool</em>) – Whether the DOSCAR file is from LCFO analysis.</p></li>
 <li><p><strong>structure_file</strong> (<em>PathLike</em>) – For VASP, this is typically “POSCAR”.</p></li>
 <li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Instead of a structure file (preferred),
 the Structure can be given directly.</p></li>
@@ -1360,7 +1436,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fatband</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasprun_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1218-L1449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fatband</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasprun_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1326-L1557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read FATBAND_x_y.lobster files.</p>
 <dl class="py attribute">
@@ -1485,7 +1561,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.get_bandstructure">
-<span class="sig-name descname"><span class="pre">get_bandstructure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine"><span class="pre">LobsterBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1439-L1449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.get_bandstructure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bandstructure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine"><span class="pre">LobsterBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1547-L1557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.get_bandstructure" title="Link to this definition"></a></dt>
 <dd><p>Get a LobsterBandStructureSymmLine object which can be plotted with a normal BSPlotter.</p>
 </dd></dl>
 
@@ -1493,9 +1569,9 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GROSSPOP.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_dict_grosspop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1609-L1674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GROSSPOP.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_dict_grosspop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1717-L1829"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
-<p>Read GROSSPOP.lobster files.</p>
+<p>Read GROSSPOP.lobster/ GROSSPOP.LCFO.lobster files.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop.list_dict_grosspop">
 <span class="sig-name descname"><span class="pre">list_dict_grosspop</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.list_dict_grosspop" title="Link to this definition"></a></dt>
@@ -1525,13 +1601,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>filename</strong> (<em>PathLike</em>) – The “GROSSPOP.lobster” file.</p></li>
+<li><p><strong>is_lcfo</strong> (<em>bool</em>) – Whether the GROSSPOP file is in LCFO format.</p></li>
 <li><p><strong>list_dict_grosspop</strong> (<em>list</em><em>[</em><em>dict</em><em>]</em>) – All information about the gross populations.</p></li>
 </ul>
 </dd>
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop">
-<span class="sig-name descname"><span class="pre">get_structure_with_total_grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1654-L1674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_total_grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1805-L1829"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with Mulliken and Loewdin total grosspopulations as site properties.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1547,9 +1624,9 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Icohplist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitalwise</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohpcollection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.IcohpCollection" title="pymatgen.electronic_structure.cohp.IcohpCollection"><span class="pre">IcohpCollection</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L329-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Icohplist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitalwise</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohpcollection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.IcohpCollection" title="pymatgen.electronic_structure.cohp.IcohpCollection"><span class="pre">IcohpCollection</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L340-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
-<p>Read ICOHPLIST/ICOOPLIST files generated by LOBSTER.</p>
+<p>Read ICOXXLIST/ICOXXLIST.LCFO.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.are_coops">
 <span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.are_coops" title="Link to this definition"></a></dt>
@@ -1561,6 +1638,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 </dd></dl>
 
+<dl class="py attribute">
+<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.is_lcfo">
+<span class="sig-name descname"><span class="pre">is_lcfo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.is_lcfo" title="Link to this definition"></a></dt>
+<dd><p>Whether the ICOXXLIST file is from LCFO analysis.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Type<span class="colon">:</span></dt>
+<dd class="field-odd"><p>bool</p>
+</dd>
+</dl>
+</dd></dl>
+
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized">
 <span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized" title="Link to this definition"></a></dt>
@@ -1607,6 +1695,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
+<li><p><strong>is_lcfo</strong> (<em>bool</em>) – Whether the ICOHPLIST file is from LCFO analysis.</p></li>
 <li><p><strong>are_coops</strong> (<em>bool</em>) – Whether the file includes COOPs (True) or COHPs (False).
 Default is False.</p></li>
 <li><p><strong>are_cobis</strong> (<em>bool</em>) – Whether the file is COBIs (True) or COHPs (False).
@@ -1635,7 +1724,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterMatrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">e_fermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'hamiltonMatrices.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2054-L2212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterMatrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">e_fermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'hamiltonMatrices.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2209-L2367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read Matrices file generated by LOBSTER (e.g. hamiltonMatrices.lobster).</p>
 <dl class="py attribute">
@@ -1707,7 +1796,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L874-L1215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L948-L1323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read the lobsterout and evaluate the spilling, save the basis, save warnings, save info.</p>
 <dl class="py attribute">
@@ -1898,6 +1987,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 </dd></dl>
 
+<dl class="py attribute">
+<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_polarization">
+<span class="sig-name descname"><span class="pre">has_polarization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_polarization" title="Link to this definition"></a></dt>
+<dd><p>Whether POLARIZATION.lobster is present.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Type<span class="colon">:</span></dt>
+<dd class="field-odd"><p>bool</p>
+</dd>
+</dl>
+</dd></dl>
+
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.info_lines">
 <span class="sig-name descname"><span class="pre">info_lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.info_lines" title="Link to this definition"></a></dt>
@@ -2008,13 +2108,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1057-L1063"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1165-L1171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.get_doc">
-<span class="sig-name descname"><span class="pre">get_doc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1026-L1055"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.get_doc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_doc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1128-L1163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.get_doc" title="Link to this definition"></a></dt>
 <dd><p>Get a dict with all information stored in lobsterout.</p>
 </dd></dl>
 
@@ -2022,7 +2122,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MadelungEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MadelungEnergies.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1855-L1903"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MadelungEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MadelungEnergies.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2010-L2058"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read MadelungEnergies.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
@@ -2082,7 +2182,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NciCobiList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NcICOBILIST.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L536-L641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NciCobiList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NcICOBILIST.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L586-L691"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read NcICOBILIST (multi-center ICOBI) files generated by LOBSTER.</p>
 <dl class="py attribute">
@@ -2133,9 +2233,47 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 </dd></dl>
 
+<dl class="py class">
+<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Polarization">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Polarization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POLARIZATION.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_mulliken_pol_vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_loewdin_pol_vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2370-L2407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Polarization" title="Link to this definition"></a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
+<p>Read POLARIZATION.lobster file generated by LOBSTER.</p>
+<dl class="py attribute">
+<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Polarization.rel_mulliken_pol_vector">
+<span class="sig-name descname"><span class="pre">rel_mulliken_pol_vector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Polarization.rel_mulliken_pol_vector" title="Link to this definition"></a></dt>
+<dd><p>Relative Mulliken polarization vector.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Type<span class="colon">:</span></dt>
+<dd class="field-odd"><p>dict[str, float]</p>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Polarization.rel_loewdin_pol_vector">
+<span class="sig-name descname"><span class="pre">rel_loewdin_pol_vector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Polarization.rel_loewdin_pol_vector" title="Link to this definition"></a></dt>
+<dd><p>Relative Mulliken polarization vector.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Type<span class="colon">:</span></dt>
+<dd class="field-odd"><p>dict[str, float]</p>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><ul class="simple">
+<li><p><strong>filename</strong> (<em>PathLike</em>) – The “POLARIZATION.lobster” file.</p></li>
+<li><p><strong>rel_mulliken_pol_vector</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Union</em><em>[</em><em>float</em><em>, </em><em>str</em><em>]</em><em>]</em>) – Relative Mulliken polarization vector.</p></li>
+<li><p><strong>rel_loewdin_pol_vector</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Union</em><em>[</em><em>float</em><em>, </em><em>str</em><em>]</em><em>]</em>) – Relative Loewdin polarization vector.</p></li>
+</ul>
+</dd>
+</dl>
+</dd></dl>
+
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SitePotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SitePotentials.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1906-L2011"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SitePotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SitePotentials.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2061-L2166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read SitePotentials.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
@@ -2243,7 +2381,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials">
-<span class="sig-name descname"><span class="pre">get_structure_with_site_potentials</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1975-L1991"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_site_potentials</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2130-L2146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with Mulliken and Loewdin charges as site properties.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2279,7 +2417,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavefunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1677-L1851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavefunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1832-L2006"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read wave function files from LOBSTER and create an VolumetricData object.</p>
 <dl class="py attribute">
@@ -2347,7 +2485,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density">
-<span class="sig-name descname"><span class="pre">get_volumetricdata_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1811-L1819"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volumetricdata_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1966-L1974"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density" title="Link to this definition"></a></dt>
 <dd><p>Get a VolumetricData object including the density part of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2358,7 +2496,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary">
-<span class="sig-name descname"><span class="pre">get_volumetricdata_imaginary</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1801-L1809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volumetricdata_imaginary</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1956-L1964"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary" title="Link to this definition"></a></dt>
 <dd><p>Get a VolumetricData object including the imaginary part of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2369,7 +2507,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real">
-<span class="sig-name descname"><span class="pre">get_volumetricdata_real</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1791-L1799"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volumetricdata_real</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1946-L1954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real" title="Link to this definition"></a></dt>
 <dd><p>Get a VolumetricData object including the real part of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2380,7 +2518,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data">
-<span class="sig-name descname"><span class="pre">set_volumetric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1737-L1789"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_volumetric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1892-L1944"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data" title="Link to this definition"></a></dt>
 <dd><p>Create the VolumetricData instances.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2394,7 +2532,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WAVECAR.vasp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'real'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'imaginary'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'density'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'real'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1821-L1851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WAVECAR.vasp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'real'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'imaginary'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'density'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'real'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L1976-L2006"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.write_file" title="Link to this definition"></a></dt>
 <dd><p>Save the wave function in a file that can be read by VESTA.</p>
 <dl class="simple">
 <dt>This will only work if the wavefunction from lobster is constructed with:</dt><dd><p>“printLCAORealSpaceWavefunction kpoint 1 coordinates 0.0 0.0 0.0
@@ -2416,7 +2554,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.get_orb_from_str">
-<span class="sig-name descname"><span class="pre">get_orb_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2014-L2051"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.get_orb_from_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orb_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/lobster/outputs.py#L2169-L2206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.get_orb_from_str" title="Link to this definition"></a></dt>
 <dd><p>Get Orbitals from string representations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.io.pwmat.html b/docs/pymatgen.io.pwmat.html
index 5e32ae80fce..8f3963be1e4 100644
--- a/docs/pymatgen.io.pwmat.html
+++ b/docs/pymatgen.io.pwmat.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.io.pwmat package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.pwmat.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.io.qchem.html b/docs/pymatgen.io.qchem.html
index 3d07ec6d442..dc27c33e32c 100644
--- a/docs/pymatgen.io.qchem.html
+++ b/docs/pymatgen.io.qchem.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.io.qchem package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.qchem.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.io.vasp.html b/docs/pymatgen.io.vasp.html
index 80d258a53f4..1a7c727941f 100644
--- a/docs/pymatgen.io.vasp.html
+++ b/docs/pymatgen.io.vasp.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.io.vasp package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.io.vasp.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
@@ -72,6 +70,7 @@
 <li><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar.from_dict"><code class="docutils literal notranslate"><span class="pre">Incar.from_dict()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar.from_file"><code class="docutils literal notranslate"><span class="pre">Incar.from_file()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar.from_str"><code class="docutils literal notranslate"><span class="pre">Incar.from_str()</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar.get"><code class="docutils literal notranslate"><span class="pre">Incar.get()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar.get_str"><code class="docutils literal notranslate"><span class="pre">Incar.get_str()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar.proc_val"><code class="docutils literal notranslate"><span class="pre">Incar.proc_val()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar.write_file"><code class="docutils literal notranslate"><span class="pre">Incar.write_file()</span></code></a></li>
@@ -374,6 +373,11 @@
 </ul>
 </li>
 <li><a class="reference internal" href="#pymatgen.io.vasp.outputs.UnconvergedVASPWarning"><code class="docutils literal notranslate"><span class="pre">UnconvergedVASPWarning</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.vasp.outputs.VaspDir"><code class="docutils literal notranslate"><span class="pre">VaspDir</span></code></a><ul>
+<li><a class="reference internal" href="#pymatgen.io.vasp.outputs.VaspDir.FILE_MAPPINGS"><code class="docutils literal notranslate"><span class="pre">VaspDir.FILE_MAPPINGS</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.vasp.outputs.VaspDir.reset"><code class="docutils literal notranslate"><span class="pre">VaspDir.reset()</span></code></a></li>
+</ul>
+</li>
 <li><a class="reference internal" href="#pymatgen.io.vasp.outputs.VaspParseError"><code class="docutils literal notranslate"><span class="pre">VaspParseError</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun"><code class="docutils literal notranslate"><span class="pre">Vasprun</span></code></a><ul>
 <li><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun.ionic_steps"><code class="docutils literal notranslate"><span class="pre">Vasprun.ionic_steps</span></code></a></li>
@@ -885,39 +889,50 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 All major VASP input files.</p>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.BadIncarWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadIncarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1037-L1038"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.BadIncarWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadIncarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1083-L1084"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.BadIncarWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserWarning</span></code></p>
 <p>Warning class for bad INCAR parameters.</p>
 </dd></dl>
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.BadPoscarWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadPoscarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L697-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.BadPoscarWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadPoscarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L709-L710"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.BadPoscarWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserWarning</span></code></p>
 <p>Warning class for bad POSCAR entries.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Incar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L701-L1034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar" title="Link to this definition"></a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
-<p>Read and write INCAR files.
-Essentially a dictionary with some helper functions.</p>
-<p>Create an Incar object.</p>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Incar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L713-L1080"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar" title="Link to this definition"></a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserDict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
+<p>A case-insensitive dictionary to read/write INCAR files with additional helper functions.</p>
+<ul class="simple">
+<li><p>Keys are stored in uppercase to allow case-insensitive access (set, get, del, update, setdefault).</p></li>
+<li><dl class="simple">
+<dt>String values are capitalized by default, except for keys specified</dt><dd><p>in the <cite>lower_str_keys</cite> of the <cite>proc_val</cite> method.</p>
+</dd>
+</dl>
+</li>
+</ul>
+<p>Clean up params and create an Incar object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>params</strong> (<em>dict</em>) – Input parameters as a dictionary.</p>
+<dd class="field-odd"><p><strong>params</strong> (<em>dict</em>) – INCAR parameters as a dictionary.</p>
 </dd>
 </dl>
+<div class="admonition warning">
+<p class="admonition-title">Warning</p>
+<p>BadIncarWarning: If there are duplicate in keys (case insensitive).</p>
+</div>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L754-L759"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L796-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.check_params">
-<span class="sig-name descname"><span class="pre">check_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1009-L1034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.check_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1050-L1080"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.check_params" title="Link to this definition"></a></dt>
 <dd><p>Check INCAR for invalid tags or values.
 If a tag doesn’t exist, calculation will still run, however VASP
 will ignore the tag and set it as default without letting you know.</p>
@@ -925,12 +940,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">a</span> <span class="pre">shallow</span> <span class="pre">copy</span> <span class="pre">of</span> <span class="pre">D</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L774-L775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L816-L817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.copy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.diff">
-<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L979-L1007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1020-L1048"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.diff" title="Link to this definition"></a></dt>
 <dd><p>Diff function for Incar. Compare two Incars and indicate which
 parameters are the same and which are not. Useful for checking whether
 two runs were done using the same parameters.</p>
@@ -954,7 +969,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L761-L772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L803-L814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Serialized Incar.</p>
@@ -967,7 +982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L823-L834"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L865-L876"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read an Incar object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -981,7 +996,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L836-L854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L878-L895"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read an Incar object from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -993,9 +1008,15 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 </dd></dl>
 
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.get">
+<span class="sig-name descname"><span class="pre">get</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Any</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L790-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.get" title="Link to this definition"></a></dt>
+<dd><p>Get a value for a case-insensitive key, return default if not found.</p>
+</dd></dl>
+
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pretty</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L777-L812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pretty</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L819-L854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string representation of the INCAR. Differ from the
 __str__ method to provide options for pretty printing.</p>
 <dl class="field-list simple">
@@ -1012,14 +1033,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.proc_val">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L856-L977"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.proc_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L897-L1018"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.proc_val" title="Link to this definition"></a></dt>
 <dd><p>Helper method to convert INCAR parameters to proper types
 like ints, floats, lists, etc.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>key</strong> (<em>str</em>) – INCAR parameter key</p></li>
-<li><p><strong>val</strong> (<em>Any</em>) – Value of INCAR parameter.</p></li>
+<li><p><strong>key</strong> (<em>str</em>) – INCAR parameter key.</p></li>
+<li><p><strong>val</strong> (<em>str</em>) – Value of INCAR parameter.</p></li>
 </ul>
 </dd>
 </dl>
@@ -1027,7 +1048,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L814-L821"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L856-L863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Incar to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1040,7 +1061,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Default</span> <span class="pre">gamma'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="pymatgen.io.vasp.inputs.KpointsSupportedModes"><span class="pre">KpointsSupportedModes</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">KpointsSupportedModes.Gamma</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">1,</span> <span class="pre">1),)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Reciprocal'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Cartesian'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_connections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1071-L1682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Default</span> <span class="pre">gamma'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="pymatgen.io.vasp.inputs.KpointsSupportedModes"><span class="pre">KpointsSupportedModes</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">KpointsSupportedModes.Gamma</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">1,</span> <span class="pre">1),)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Reciprocal'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Cartesian'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_connections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1117-L1728"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>KPOINTS reader/writer.</p>
 <p>Highly flexible constructor for Kpoints object. The flexibility comes
@@ -1085,13 +1106,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1632-L1654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1678-L1700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subdivisions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1233-L1257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subdivisions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1279-L1303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic" title="Link to this definition"></a></dt>
 <dd><p>Constructor for a fully automatic Kpoint grid, with
 Gamma-centered grids and the number of subdivisions
 along each reciprocal lattice vector determined by the scheme in the
@@ -1109,7 +1130,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_density">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1289-L1332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1335-L1378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoints object based on a structure and a kpoint
 density. Uses Gamma centered meshes for hexagonal cells and face-centered cells,
 Monkhorst-Pack grids otherwise.</p>
@@ -1135,7 +1156,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_lengths">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density_by_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1393-L1440"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_lengths" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density_by_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1439-L1486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_lengths" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoints object based on a structure and a k-point
 density normalized by lattice constants.</p>
 <dl class="simple">
@@ -1164,7 +1185,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density_by_vol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppvol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1373-L1391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density_by_vol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppvol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1419-L1437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoints object based on a structure and a kpoint
 density per inverse Angstrom^3 of reciprocal cell.</p>
 <dl class="simple">
@@ -1187,7 +1208,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_gamma_density">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_gamma_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1334-L1371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_gamma_density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_gamma_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1380-L1417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_gamma_density" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoints object based on a structure and a kpoint
 density. Uses Gamma centered meshes always. For GW.</p>
 <dl class="simple">
@@ -1207,7 +1228,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_linemode">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_linemode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">divisions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ibz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.bandstructure.HighSymmKpath" title="pymatgen.symmetry.bandstructure.HighSymmKpath"><span class="pre">HighSymmKpath</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1442-L1476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_linemode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_linemode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">divisions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ibz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.bandstructure.HighSymmKpath" title="pymatgen.symmetry.bandstructure.HighSymmKpath"><span class="pre">HighSymmKpath</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1488-L1522"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_linemode" title="Link to this definition"></a></dt>
 <dd><p>Convenient static constructor for a KPOINTS in mode line_mode.
 gamma centered Monkhorst-Pack grids and the number of subdivisions
 along each reciprocal lattice vector determined by the scheme in the
@@ -1227,13 +1248,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1478-L1480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1524-L1526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.copy" title="Link to this definition"></a></dt>
 <dd><p>Make a copy of the Kpoints object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1656-L1682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1702-L1728"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1246,7 +1267,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1482-L1493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1528-L1539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a Kpoints object from a KPOINTS file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1260,7 +1281,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1495-L1621"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1541-L1667"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads a Kpoints object from a KPOINTS string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1274,7 +1295,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.gamma_automatic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1259-L1272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.gamma_automatic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1305-L1318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.gamma_automatic" title="Link to this definition"></a></dt>
 <dd><p>Construct an automatic Gamma-centered Kpoint grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1298,7 +1319,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.monkhorst_automatic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1274-L1287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.monkhorst_automatic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1320-L1333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.monkhorst_automatic" title="Link to this definition"></a></dt>
 <dd><p>Construct an automatic Monkhorst-Pack Kpoint grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1322,13 +1343,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.supported_modes">
-<span class="sig-name descname"><span class="pre">supported_modes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1041-L1068"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.supported_modes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">supported_modes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1087-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.supported_modes" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="pymatgen.io.vasp.inputs.KpointsSupportedModes"><code class="xref py py-class docutils literal notranslate"><span class="pre">KpointsSupportedModes</span></code></a></p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1623-L1630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1669-L1676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Kpoints to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1341,7 +1362,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointsSupportedModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1041-L1068"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointsSupportedModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1087-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum type of all supported modes for Kpoint generation.</p>
 <dl class="py attribute">
@@ -1376,7 +1397,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1055-L1068"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1101-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.from_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>mode</strong> – String.</p>
@@ -1391,7 +1412,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Orbital">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occ</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1707-L1712"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occ</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1754-L1759"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of Orbital(n, l, j, E, occ)</p>
 <dl class="py attribute">
@@ -1428,7 +1449,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalDescription</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Rcut</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Type2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Rcut2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1715-L1721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalDescription</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Rcut</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Type2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Rcut2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1762-L1768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of OrbitalDescription(l, E, Type, Rcut, Type2, Rcut2)</p>
 <dl class="py attribute">
@@ -1471,14 +1492,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PmgVaspPspDirError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PmgVaspPspDirError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1731-L1732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PmgVaspPspDirError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PmgVaspPspDirError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1778-L1779"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PmgVaspPspDirError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ValueError</span></code></p>
 <p>Error thrown when PMG_VASP_PSP_DIR is not configured, but POTCAR is requested.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Poscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">true_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">predictor_corrector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">predictor_corrector_preamble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L57-L694"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Poscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">true_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">predictor_corrector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">predictor_corrector_preamble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L58-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Represent the data in a POSCAR or CONTCAR file.</p>
 <dl class="py attribute">
@@ -1569,13 +1590,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L622-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L634-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L635-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L647-L663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1588,7 +1609,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_for_potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L223-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_for_potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L224-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read POSCAR from a file.</p>
 <p>The code will try its best to determine the elements in the POSCAR in
 the following order:</p>
@@ -1623,7 +1644,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L283-L522"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L284-L534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read POSCAR from a string.</p>
 <p>The code will try its best to determine the elements in the POSCAR in
 the following order:</p>
@@ -1657,7 +1678,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L524-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L536-L623"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.get_str" title="Link to this definition"></a></dt>
 <dd><p>Return a string to be written as a POSCAR file. By default, site
 symbols are written, which is compatible for VASP &gt;= 5.</p>
 <dl class="field-list simple">
@@ -1685,7 +1706,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.get_string">
-<span class="sig-name descname"><span class="pre">get_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L524-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.get_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L536-L623"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.get_string" title="Link to this definition"></a></dt>
 <dd><p>Return a string to be written as a POSCAR file. By default, site
 symbols are written, which is compatible for VASP &gt;= 5.</p>
 <dl class="field-list simple">
@@ -1744,7 +1765,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.set_temperature">
-<span class="sig-name descname"><span class="pre">set_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L653-L694"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.set_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L665-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.set_temperature" title="Link to this definition"></a></dt>
 <dd><p>Initialize the velocities based on Maxwell-Boltzmann distribution.
 Removes linear, but not angular drift (same as VASP).</p>
 <p>Scale the energies to the exact temperature (microcanonical ensemble)
@@ -1773,7 +1794,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L615-L620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L627-L632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write POSCAR to a file. The supported kwargs are the same as those for
 the Poscar.get_str method and are passed through directly.</p>
 </dd></dl>
@@ -1782,7 +1803,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_potcar_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2574-L2706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_potcar_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2621-L2753"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read and write POTCAR files for calculations. Consists of a list of PotcarSingle.</p>
 <dl class="field-list simple">
@@ -1810,13 +1831,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2624-L2631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2671-L2678"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2633-L2642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2680-L2689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1829,7 +1850,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2644-L2670"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2691-L2717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads Potcar from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1843,7 +1864,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.set_symbols">
-<span class="sig-name descname"><span class="pre">set_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_potcar_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2681-L2706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.set_symbols" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_potcar_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2728-L2753"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.set_symbols" title="Link to this definition"></a></dt>
 <dd><p>Initialize the POTCAR from a set of symbols. Currently, the POTCARs can
 be fetched from a location specified in .pmgrc.yaml. Use pmg config
 to add this setting.</p>
@@ -1876,7 +1897,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2672-L2679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2719-L2726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Potcar to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1889,7 +1910,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotcarSingle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1735-L2508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotcarSingle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L1782-L2555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Object for a <strong>single</strong> POTCAR. The builder assumes the POTCAR contains
 the complete untouched string “data” and a dict of keywords.</p>
@@ -1938,7 +1959,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2227-L2233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2274-L2280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.copy" title="Link to this definition"></a></dt>
 <dd><p>Return a copy of the PotcarSingle.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1961,7 +1982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2235-L2256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2282-L2303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read PotcarSingle from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1975,7 +1996,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.from_symbol_and_functional">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_symbol_and_functional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2258-L2298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_symbol_and_functional" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_symbol_and_functional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2305-L2345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_symbol_and_functional" title="Link to this definition"></a></dt>
 <dd><p>Make a PotcarSingle from a symbol and functional.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2020,7 +2041,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar">
-<span class="sig-name descname"><span class="pre">identify_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'data'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'file'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'data'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2325-L2384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">identify_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'data'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'file'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'data'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2372-L2431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar" title="Link to this definition"></a></dt>
 <dd><p>Identify the symbol and compatible functionals associated with this PotcarSingle.</p>
 <p>This method checks the summary statistics of either the POTCAR metadadata
 (PotcarSingle._summary_stats[key][“header”] for key in (“keywords”, “stats”) )
@@ -2051,7 +2072,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar_hash_based">
-<span class="sig-name descname"><span class="pre">identify_potcar_hash_based</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'data'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'file'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'data'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2386-L2508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar_hash_based" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">identify_potcar_hash_based</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'data'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'file'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'data'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2433-L2555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar_hash_based" title="Link to this definition"></a></dt>
 <dd><p>Identify the symbol and compatible functionals associated with this PotcarSingle.</p>
 <p>This method checks the MD5 hash of either the POTCAR metadadata (PotcarSingle.md5_header_hash)
 or the entire POTCAR file (PotcarSingle.md5_computed_file_hash) against a database
@@ -2174,7 +2195,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.verify_potcar">
-<span class="sig-name descname"><span class="pre">verify_potcar</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2300-L2323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.verify_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">verify_potcar</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2347-L2370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.verify_potcar" title="Link to this definition"></a></dt>
 <dd><p>Attempt to verify the integrity of the POTCAR data.</p>
 <p>This method checks the whole file (removing only the SHA256
 metadata) against the SHA256 hash in the header if this is found.
@@ -2192,7 +2213,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2218-L2225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2265-L2272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write PotcarSingle to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2205,14 +2226,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.UnknownPotcarWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnknownPotcarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2709-L2710"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.UnknownPotcarWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnknownPotcarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2756-L2757"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.UnknownPotcarWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserWarning</span></code></p>
 <p>Warning raised when POTCAR hashes do not pass validation.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">incar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">object</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2713-L2923"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">incar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">object</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2760-L2970"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Contain a set of VASP input objects corresponding to a run.</p>
 <p>Initialize a VaspInput object with the given input files.</p>
@@ -2235,19 +2256,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2754-L2759"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2801-L2806"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2868-L2872"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2915-L2919"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.copy" title="Link to this definition"></a></dt>
 <dd><p>Deep copy of VaspInput.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2761-L2776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2808-L2823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -2260,7 +2281,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2832-L2866"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2879-L2913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Read in a set of VASP inputs from a directory. Note that only the
 standard INCAR, POSCAR, POTCAR and KPOINTS files are read unless
 optional_filenames is specified.</p>
@@ -2302,7 +2323,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.run_vasp">
-<span class="sig-name descname"><span class="pre">run_vasp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp_cmd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasp.out'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">err_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasp.err'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2874-L2903"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.run_vasp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run_vasp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp_cmd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasp.out'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">err_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasp.err'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2921-L2950"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.run_vasp" title="Link to this definition"></a></dt>
 <dd><p>Write input files and run VASP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2319,7 +2340,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cif_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2778-L2830"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cif_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/inputs.py#L2825-L2877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.write_input" title="Link to this definition"></a></dt>
 <dd><p>Write VASP inputs to a directory.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2646,7 +2667,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for reading/manipulating/writing VASP output files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.BSVasprun">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSVasprun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_projected_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_potcar_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1663-L1849"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSVasprun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_projected_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_potcar_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1669-L1855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><code class="xref py py-class docutils literal notranslate"><span class="pre">Vasprun</span></code></a></p>
 <p>A highly optimized version of Vasprun that parses only eigenvalues for
 bandstructures. All other properties like structures, parameters,
@@ -2677,7 +2698,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.BSVasprun.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1768-L1849"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1774-L1855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation.</p>
 </dd></dl>
 
@@ -2685,7 +2706,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Chgcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Chgcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3684-L3730"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Chgcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3690-L3736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">VolumetricData</span></code></a></p>
 <p>CHGCAR file reader.</p>
 <dl class="field-list simple">
@@ -2699,7 +2720,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Chgcar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3714-L3725"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3720-L3731"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a CHGCAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2721,7 +2742,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dynmat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4564-L4634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dynmat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4566-L4636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>DYNMAT file reader.</p>
 <dl class="py attribute">
@@ -2751,7 +2772,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat.get_phonon_frequencies">
-<span class="sig-name descname"><span class="pre">get_phonon_frequencies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4602-L4614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.get_phonon_frequencies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonon_frequencies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4604-L4616"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.get_phonon_frequencies" title="Link to this definition"></a></dt>
 <dd><p>Calculate phonon frequencies.</p>
 <p>WARNING: This method is most likely incorrect or suboptimal,
 hence for demonstration purposes only.</p>
@@ -2785,7 +2806,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Eigenval</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5237-L5361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Eigenval</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5239-L5363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>EIGENVAL file reader.</p>
 <dl class="py attribute">
@@ -2917,7 +2938,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Elfcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Elfcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3733-L3785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Elfcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3739-L3791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">VolumetricData</span></code></a></p>
 <p>Read an ELFCAR file which contains the Electron Localization Function (ELF).</p>
 <p>For ELF, “total” key refers to Spin.up, and “diff” refers to Spin.down.</p>
@@ -2932,7 +2953,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Elfcar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3768-L3780"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3774-L3786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a ELFCAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2946,7 +2967,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Elfcar.get_alpha">
-<span class="sig-name descname"><span class="pre">get_alpha</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3782-L3785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar.get_alpha" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_alpha</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3788-L3791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar.get_alpha" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter alpha where ELF = 1/(1 + alpha^2).</p>
 </dd></dl>
 
@@ -2954,7 +2975,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointOptProps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tdos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvalues</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projected_eigenvalues</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projected_magnetisation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">actual_kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">actual_kpoints_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_has_errors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L166-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointOptProps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tdos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvalues</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projected_eigenvalues</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projected_magnetisation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">actual_kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">actual_kpoints_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_has_errors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L168-L182"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Simple container class to store KPOINTS_OPT data in a separate namespace. Used by Vasprun.</p>
 <dl class="py attribute">
@@ -3016,7 +3037,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Locpot">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Locpot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3658-L3681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Locpot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3664-L3687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">VolumetricData</span></code></a></p>
 <p>LOCPOT file reader.</p>
 <dl class="field-list simple">
@@ -3029,7 +3050,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Locpot.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3670-L3681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3676-L3687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a LOCPOT file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3045,7 +3066,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Oszicar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4190-L4272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Oszicar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4196-L4278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>OSZICAR parser for VASP.</p>
 <p>In general, while OSZICAR is useful for a quick look at the
@@ -3096,7 +3117,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4267-L4272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4273-L4278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
@@ -3109,7 +3130,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Outcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1852-L3460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Outcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1858-L3466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parser for data in OUTCAR that is not available in Vasprun.xml.</p>
 <p>Note, this class works a bit differently than most of the other
@@ -3428,13 +3449,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3324-L3389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3330-L3395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_avg_core_poten">
-<span class="sig-name descname"><span class="pre">read_avg_core_poten</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3286-L3322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_avg_core_poten" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_avg_core_poten</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3292-L3328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_avg_core_poten" title="Link to this definition"></a></dt>
 <dd><p>Read the core potential at each ionic step.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3449,7 +3470,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_chemical_shielding">
-<span class="sig-name descname"><span class="pre">read_chemical_shielding</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2422-L2453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_chemical_shielding" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_chemical_shielding</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2428-L2459"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_chemical_shielding" title="Link to this definition"></a></dt>
 <dd><p>Parse the NMR chemical shieldings data. Only the second part “absolute, valence and core”
 will be parsed. And only the three right most field (ISO_SHIELDING, SPAN, SKEW) will be retrieved.</p>
 <dl class="simple">
@@ -3460,7 +3481,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_core_state_eigen">
-<span class="sig-name descname"><span class="pre">read_core_state_eigen</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3243-L3284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_core_state_eigen" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_core_state_eigen</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3249-L3290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_core_state_eigen" title="Link to this definition"></a></dt>
 <dd><p>Read the core state eigenenergies at each ionic step.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3479,7 +3500,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_corrections">
-<span class="sig-name descname"><span class="pre">read_corrections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2643-L2662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_corrections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_corrections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2649-L2668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_corrections" title="Link to this definition"></a></dt>
 <dd><p>Read the dipol qudropol corrections into
 self.data[“dipol_quadrupol_correction”].</p>
 <dl class="field-list simple">
@@ -3494,7 +3515,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_cs_core_contribution">
-<span class="sig-name descname"><span class="pre">read_cs_core_contribution</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2478-L2496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_core_contribution" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_cs_core_contribution</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2484-L2502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_core_contribution" title="Link to this definition"></a></dt>
 <dd><p>Parse the core contribution of NMR chemical shielding.</p>
 <dl class="simple">
 <dt>Set self.data[“cs_core_contribution”] as:</dt><dd><p>list[list]: G0 contribution matrix.</p>
@@ -3504,7 +3525,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_cs_g0_contribution">
-<span class="sig-name descname"><span class="pre">read_cs_g0_contribution</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2455-L2476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_g0_contribution" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_cs_g0_contribution</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2461-L2482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_g0_contribution" title="Link to this definition"></a></dt>
 <dd><p>Parse the G0 contribution of NMR chemical shielding.</p>
 <dl class="simple">
 <dt>Set self.data[“cs_g0_contribution”] as:</dt><dd><p>list[list]: G0 contribution matrix.</p>
@@ -3514,7 +3535,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_cs_raw_symmetrized_tensors">
-<span class="sig-name descname"><span class="pre">read_cs_raw_symmetrized_tensors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2498-L2533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_raw_symmetrized_tensors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_cs_raw_symmetrized_tensors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2504-L2539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_raw_symmetrized_tensors" title="Link to this definition"></a></dt>
 <dd><p>Parse the matrix form of NMR tensor before corrected to table.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3525,7 +3546,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_elastic_tensor">
-<span class="sig-name descname"><span class="pre">read_elastic_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2582-L2593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_elastic_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_elastic_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2588-L2599"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_elastic_tensor" title="Link to this definition"></a></dt>
 <dd><p>Parse the elastic tensor data.</p>
 <dl class="simple">
 <dt>Set self.data[“elastic_tensor”] as:</dt><dd><p>6x6 array corresponding to the elastic tensor from the OUTCAR.</p>
@@ -3535,13 +3556,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_electrostatic_potential">
-<span class="sig-name descname"><span class="pre">read_electrostatic_potential</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2325-L2344"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_electrostatic_potential" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_electrostatic_potential</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2331-L2350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_electrostatic_potential" title="Link to this definition"></a></dt>
 <dd><p>Parse the eletrostatic potential for the last ionic step.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift">
-<span class="sig-name descname"><span class="pre">read_fermi_contact_shift</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3391-L3460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_fermi_contact_shift</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3397-L3466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift" title="Link to this definition"></a></dt>
 <dd><p>Read Fermi contact (isotropic) hyperfine coupling parameter.</p>
 <p>Output example:
 Fermi contact (isotropic) hyperfine coupling parameter (MHz)
@@ -3561,7 +3582,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric">
-<span class="sig-name descname"><span class="pre">read_freq_dielectric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2363-L2420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_freq_dielectric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2369-L2426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric" title="Link to this definition"></a></dt>
 <dd><p>Parse the frequency dependent dielectric function (obtained with
 LOPTICS). Frequencies (in eV) are in self.frequencies, and dielectric
 tensor function is given as self.dielectric_tensor_function.</p>
@@ -3569,7 +3590,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_igpar">
-<span class="sig-name descname"><span class="pre">read_igpar</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2703-L2800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_igpar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_igpar</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2709-L2806"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_igpar" title="Link to this definition"></a></dt>
 <dd><p>Read IGPAR.</p>
 <p>See VASP sections “LBERRY, IGPAR, NPPSTR, DIPOL” for info on
 what these are.</p>
@@ -3586,7 +3607,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_internal_strain_tensor">
-<span class="sig-name descname"><span class="pre">read_internal_strain_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2802-L2846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_internal_strain_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_internal_strain_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2808-L2852"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_internal_strain_tensor" title="Link to this definition"></a></dt>
 <dd><p>Read the internal strain tensor and populates
 self.internal_strain_tensor with an array of voigt notation
 tensors for each site.</p>
@@ -3594,28 +3615,28 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_lcalcpol">
-<span class="sig-name descname"><span class="pre">read_lcalcpol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3110-L3213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lcalcpol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_lcalcpol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3116-L3219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lcalcpol" title="Link to this definition"></a></dt>
 <dd><p>Read the LCALCPOL.</p>
 <p>TODO: Document the actual variables.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_lepsilon">
-<span class="sig-name descname"><span class="pre">read_lepsilon</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2848-L2998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_lepsilon</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2854-L3004"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon" title="Link to this definition"></a></dt>
 <dd><p>Read a LEPSILON run.</p>
 <p>TODO: Document the actual variables.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_lepsilon_ionic">
-<span class="sig-name descname"><span class="pre">read_lepsilon_ionic</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3000-L3108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon_ionic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_lepsilon_ionic</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3006-L3114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon_ionic" title="Link to this definition"></a></dt>
 <dd><p>Read the ionic component of a LEPSILON run.</p>
 <p>TODO: Document the actual variables.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_neb">
-<span class="sig-name descname"><span class="pre">read_neb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2664-L2701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_neb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_neb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2670-L2707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_neb" title="Link to this definition"></a></dt>
 <dd><p>Read NEB data. This only works with OUTCARs from both normal
 VASP NEB calculations or from the CI NEB method implemented by
 Henkelman et al.</p>
@@ -3642,7 +3663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_nmr_efg">
-<span class="sig-name descname"><span class="pre">read_nmr_efg</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2553-L2580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_nmr_efg</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2559-L2586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg" title="Link to this definition"></a></dt>
 <dd><p>Parse the NMR Electric Field Gradient interpreted values.</p>
 <dl class="simple">
 <dt>Set self.data[“efg”] as:</dt><dd><p>Electric Field Gradient tensors as a list of dict in the order of atoms from OUTCAR.
@@ -3653,7 +3674,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_nmr_efg_tensor">
-<span class="sig-name descname"><span class="pre">read_nmr_efg_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2535-L2551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_nmr_efg_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2541-L2557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg_tensor" title="Link to this definition"></a></dt>
 <dd><p>Parses the NMR Electric Field Gradient Raw Tensors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3664,7 +3685,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_onsite_density_matrices">
-<span class="sig-name descname"><span class="pre">read_onsite_density_matrices</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2603-L2641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_onsite_density_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_onsite_density_matrices</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2609-L2647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_onsite_density_matrices" title="Link to this definition"></a></dt>
 <dd><p>Parse the onsite density matrices.</p>
 <dl class="simple">
 <dt>Set self.data[“onsite_density_matrices”] as:</dt><dd><p>List with index corresponding to atom index in Structure.</p>
@@ -3674,7 +3695,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_pattern">
-<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">patterns:</span> <span class="pre">dict[str,</span> <span class="pre">str],</span> <span class="pre">reverse:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">terminate_on_match:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">postprocess:</span> <span class="pre">Callable</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'str'&gt;</span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2209-L2246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">patterns:</span> <span class="pre">dict[str,</span> <span class="pre">str],</span> <span class="pre">reverse:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">terminate_on_match:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">postprocess:</span> <span class="pre">Callable</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'str'&gt;</span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2215-L2252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pattern" title="Link to this definition"></a></dt>
 <dd><p>General pattern reading. Use monty’s regrep method and take the same
 arguments.</p>
 <dl class="field-list simple">
@@ -3704,19 +3725,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_piezo_tensor">
-<span class="sig-name descname"><span class="pre">read_piezo_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2595-L2601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_piezo_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_piezo_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2601-L2607"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_piezo_tensor" title="Link to this definition"></a></dt>
 <dd><p>Parse the piezo tensor data.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_pseudo_zval">
-<span class="sig-name descname"><span class="pre">read_pseudo_zval</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3215-L3241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pseudo_zval" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_pseudo_zval</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3221-L3247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pseudo_zval" title="Link to this definition"></a></dt>
 <dd><p>Create a pseudopotential ZVAL dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_table_pattern">
-<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess:</span> <span class="pre">Callable</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">first_one_only:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2248-L2323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_table_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess:</span> <span class="pre">Callable</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">first_one_only:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L2254-L2329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_table_pattern" title="Link to this definition"></a></dt>
 <dd><p>Parse table-like data. A table composes of three parts: header,
 main body, footer. All the data matches “row pattern” in the main body
 will be returned.</p>
@@ -3762,7 +3783,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Procar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3788-L4187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Procar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3794-L4193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>PROCAR file reader.</p>
 <p>Updated to use code from easyunfold (<a class="reference external" href="https://smtg-bham.github.io/easyunfold">https://smtg-bham.github.io/easyunfold</a>; band-structure
@@ -3915,7 +3936,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.get_occupation">
-<span class="sig-name descname"><span class="pre">get_occupation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4161-L4187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_occupation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_occupation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4167-L4193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_occupation" title="Link to this definition"></a></dt>
 <dd><p>Get the occupation for a particular orbital of a particular atom.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3939,7 +3960,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.get_projection_on_elements">
-<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4131-L4159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_projection_on_elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4137-L4165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_projection_on_elements" title="Link to this definition"></a></dt>
 <dd><p>Get a dict of projections on elements.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3956,7 +3977,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.read">
-<span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3832-L3921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.read" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3838-L3927"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.read" title="Link to this definition"></a></dt>
 <dd><p>Read in PROCAR projections data, possibly from multiple files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3969,21 +3990,53 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.UnconvergedVASPWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnconvergedVASPWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5607-L5608"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.UnconvergedVASPWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnconvergedVASPWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5609-L5610"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.UnconvergedVASPWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Warning</span></code></p>
 <p>Warning for unconverged VASP run.</p>
 </dd></dl>
 
+<dl class="py class">
+<dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VaspDir">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspDir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5613-L5686"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspDir" title="Link to this definition"></a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Mapping</span></code></p>
+<p>User-friendly class to access all files in a VASP calculation directory as pymatgen objects in a dict.
+Note that the files are lazily parsed to minimize initialization costs since not all files will be needed by all
+users.</p>
+<p>Example:</p>
+<p><code class="docutils literal notranslate"><span class="pre">`</span>
+<span class="pre">d</span> <span class="pre">=</span> <span class="pre">VaspDir(&quot;.&quot;)</span>
+<span class="pre">print(d[&quot;INCAR&quot;][&quot;NELM&quot;])</span>
+<span class="pre">print(d[&quot;vasprun.xml&quot;].parameters)</span>
+<span class="pre">`</span></code></p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><p><strong>dirname</strong> – The directory containing the VASP calculation as a string or Path.</p>
+</dd>
+</dl>
+<dl class="py attribute">
+<dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VaspDir.FILE_MAPPINGS">
+<span class="sig-name descname"><span class="pre">FILE_MAPPINGS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CHGCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Chgcar'&gt;,</span> <span class="pre">'CONTCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.inputs.Poscar'&gt;,</span> <span class="pre">'DYNMAT':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Dynmat'&gt;,</span> <span class="pre">'EIGENVAL':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Eigenval'&gt;,</span> <span class="pre">'ELFCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Elfcar'&gt;,</span> <span class="pre">'INCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.inputs.Incar'&gt;,</span> <span class="pre">'KPOINTS':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.inputs.Kpoints'&gt;,</span> <span class="pre">'LOCPOT':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Locpot'&gt;,</span> <span class="pre">'OSZICAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Oszicar'&gt;,</span> <span class="pre">'OUTCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Outcar'&gt;,</span> <span class="pre">'POSCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.inputs.Poscar'&gt;,</span> <span class="pre">'POTCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.inputs.Potcar'&gt;,</span> <span class="pre">'PROCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Procar'&gt;,</span> <span class="pre">'WAVECAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Wavecar'&gt;,</span> <span class="pre">'WAVEDER':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Waveder'&gt;,</span> <span class="pre">'WSWQ':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.WSWQ'&gt;,</span> <span class="pre">'XDATCAR':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Xdatcar'&gt;,</span> <span class="pre">'vasprun':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.outputs.Vasprun'&gt;}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspDir.FILE_MAPPINGS" title="Link to this definition"></a></dt>
+<dd></dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VaspDir.reset">
+<span class="sig-name descname"><span class="pre">reset</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5658-L5664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspDir.reset" title="Link to this definition"></a></dt>
+<dd><p>Reset all loaded files and recheck the directory for files. Use this when the contents of the directory has
+changed.</p>
+</dd></dl>
+
+</dd></dl>
+
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VaspParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4275-L4276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4281-L4282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
 <p>Exception class for VASP parsing.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Vasprun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_skip</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_projected_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_potcar_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exception_on_bad_xml</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L183-L1660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Vasprun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_skip</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_projected_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_potcar_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exception_on_bad_xml</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L185-L1666"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Vastly improved cElementTree-based parser for vasprun.xml files. Uses
 iterparse to support incremental parsing of large files.
@@ -4311,13 +4364,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1248-L1356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1253-L1361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.calculate_efermi">
-<span class="sig-name descname"><span class="pre">calculate_efermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1110-L1154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.calculate_efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_efermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1115-L1159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.calculate_efermi" title="Link to this definition"></a></dt>
 <dd><p>Calculate the Fermi level using a robust algorithm.</p>
 <p>Sometimes VASP can set the Fermi level inside a band
 due to issues in the way band occupancies are handled.
@@ -4416,7 +4469,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.get_band_structure">
-<span class="sig-name descname"><span class="pre">get_band_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'smart'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_hybrid_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_kpoints_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L875-L1053"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_band_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'smart'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_hybrid_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_kpoints_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L880-L1058"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_band_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4461,7 +4514,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.get_computed_entry">
-<span class="sig-name descname"><span class="pre">get_computed_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L829-L873"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_computed_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_computed_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L834-L878"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_computed_entry" title="Link to this definition"></a></dt>
 <dd><p>Get a ComputedEntry or ComputedStructureEntry from the Vasprun.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4486,7 +4539,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.get_potcars">
-<span class="sig-name descname"><span class="pre">get_potcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1156-L1190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_potcars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_potcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1161-L1195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_potcars" title="Link to this definition"></a></dt>
 <dd><p>Get the POTCAR from the specified path.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4504,7 +4557,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.get_trajectory">
-<span class="sig-name descname"><span class="pre">get_trajectory</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1192-L1206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_trajectory" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_trajectory</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1197-L1211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_trajectory" title="Link to this definition"></a></dt>
 <dd><p>Get a Trajectory, an alternative representation of self.structures
 as a single object. Forces are added as site properties.</p>
 <dl class="field-list simple">
@@ -4564,7 +4617,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.update_charge_from_potcar">
-<span class="sig-name descname"><span class="pre">update_charge_from_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1222-L1246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.update_charge_from_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update_charge_from_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1227-L1251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.update_charge_from_potcar" title="Link to this definition"></a></dt>
 <dd><p>Update the charge of a structure based on the POTCARs found.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4575,7 +4628,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.update_potcar_spec">
-<span class="sig-name descname"><span class="pre">update_potcar_spec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1208-L1220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.update_potcar_spec" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update_potcar_spec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L1213-L1225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.update_potcar_spec" title="Link to this definition"></a></dt>
 <dd><p>Update the specs based on the POTCARs found.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4588,7 +4641,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VolumetricData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VolumetricData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3463-L3655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VolumetricData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3469-L3661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.VolumetricData" title="pymatgen.io.common.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">VolumetricData</span></code></a></p>
 <p>Container for volumetric data that allows
 for reading/writing with Poscar-type data.</p>
@@ -4610,7 +4663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VolumetricData.parse_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3468-L3577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData.parse_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3474-L3583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData.parse_file" title="Link to this definition"></a></dt>
 <dd><p>Parse a generic volumetric data file in the VASP like format.
 Used by subclasses for parsing files.</p>
 <dl class="field-list simple">
@@ -4628,7 +4681,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VolumetricData.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3579-L3655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L3585-L3661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the VolumetricData object to a VASP compatible file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4644,7 +4697,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WSWQ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nspin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">me_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">me_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5521-L5604"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WSWQ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nspin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">me_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">me_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5523-L5606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read a WSWQ file.
 The WSWQ file is used to calculation the wave function overlaps between:</p>
@@ -4731,7 +4784,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5558-L5604"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5560-L5606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.from_file" title="Link to this definition"></a></dt>
 <dd><p>Construct a WSWQ object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4772,7 +4825,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavecar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WAVECAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'normal'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'accurate'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'std'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gam'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ncl'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4686-L5234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavecar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WAVECAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'normal'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'accurate'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'std'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gam'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ncl'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4688-L5236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Container for the (pseudo-) wavefunctions from VASP.</p>
 <p>Coefficients are read from the given WAVECAR file and the corresponding
@@ -4954,7 +5007,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.evaluate_wavefunc">
-<span class="sig-name descname"><span class="pre">evaluate_wavefunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">complex64</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5010-L5057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.evaluate_wavefunc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">evaluate_wavefunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">complex64</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5012-L5059"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.evaluate_wavefunc" title="Link to this definition"></a></dt>
 <dd><p>Evaluate the wavefunction for a given position, r.</p>
 <p>The wavefunction is given by the k-point and band. It is evaluated
 at the given position by summing over the components. Formally,</p>
@@ -4985,7 +5038,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.fft_mesh">
-<span class="sig-name descname"><span class="pre">fft_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5059-L5105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.fft_mesh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fft_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5061-L5107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.fft_mesh" title="Link to this definition"></a></dt>
 <dd><p>Place the coefficients of a wavefunction onto an fft mesh.</p>
 <p>Once the mesh has been obtained, a discrete fourier transform can be
 used to obtain real-space evaluation of the wavefunction. The output
@@ -5014,7 +5067,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.get_parchg">
-<span class="sig-name descname"><span class="pre">get_parchg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phase</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5107-L5194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.get_parchg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parchg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phase</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5109-L5196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.get_parchg" title="Link to this definition"></a></dt>
 <dd><p>Generate a Chgcar object, which is the charge density of the specified
 wavefunction.</p>
 <p>This function generates a Chgcar object with the charge density of the
@@ -5056,7 +5109,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.write_unks">
-<span class="sig-name descname"><span class="pre">write_unks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5196-L5234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.write_unks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_unks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5198-L5236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.write_unks" title="Link to this definition"></a></dt>
 <dd><p>Write the UNK files to the given directory.</p>
 <p>Write the cell-periodic part of the Bloch wavefunctions from the
 WAVECAR file to each of the UNK files. There will be one UNK file for
@@ -5078,7 +5131,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Waveder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cder_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5364-L5518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Waveder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cder_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5366-L5520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Representation of the WAVEDER file.</p>
 <p>The LOPTICS tag produces a WAVEDER file which contains the derivative of the orbitals with respect to k.
@@ -5144,7 +5197,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.from_binary">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_binary</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'complex64'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'float64'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'float32'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'complex64'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5428-L5469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.from_binary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_binary</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'complex64'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'float64'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'float32'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'complex64'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5430-L5471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.from_binary" title="Link to this definition"></a></dt>
 <dd><p>Read the WAVEDER file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5163,7 +5216,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.from_formatted">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_formatted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5397-L5426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.from_formatted" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_formatted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5399-L5428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.from_formatted" title="Link to this definition"></a></dt>
 <dd><p>Read the WAVEDERF file.</p>
 <p>Note: This file is only produced when LOPTICS is true and VASP has been
 recompiled after uncommenting the line that calls
@@ -5182,7 +5235,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.get_orbital_derivative_between_states">
-<span class="sig-name descname"><span class="pre">get_orbital_derivative_between_states</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band_i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">2</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5496-L5518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.get_orbital_derivative_between_states" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orbital_derivative_between_states</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band_i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">2</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L5498-L5520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.get_orbital_derivative_between_states" title="Link to this definition"></a></dt>
 <dd><p>Get a float between bands band_i and band_j for k-point index,
 spin-channel and Cartesian direction.</p>
 <dl class="field-list simple">
@@ -5223,7 +5276,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xdatcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4331-L4561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xdatcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4337-L4563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>XDATCAR parser. Only tested with VASP 5.x files.</p>
 <dl class="py attribute">
@@ -5262,7 +5315,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.concatenate">
-<span class="sig-name descname"><span class="pre">concatenate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4446-L4509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.concatenate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">concatenate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4448-L4511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.concatenate" title="Link to this definition"></a></dt>
 <dd><p>Concatenate structures in file to Xdatcar.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5281,7 +5334,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4511-L4550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4513-L4552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.get_str" title="Link to this definition"></a></dt>
 <dd><p>Write Xdatcar to a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5310,7 +5363,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4552-L4561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4554-L4563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Xdatcar into a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5327,7 +5380,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.get_adjusted_fermi_level">
-<span class="sig-name descname"><span class="pre">get_adjusted_fermi_level</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4637-L4676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.get_adjusted_fermi_level" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_adjusted_fermi_level</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4639-L4678"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.get_adjusted_fermi_level" title="Link to this definition"></a></dt>
 <dd><p>When running a band structure computation, the Fermi level needs to be
 taken from the static run that gave the charge density used for the non-self
 consistent band structure run. Sometimes this Fermi level is too low
@@ -5359,7 +5412,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.get_band_structure_from_vasp_multiple_branches">
-<span class="sig-name descname"><span class="pre">get_band_structure_from_vasp_multiple_branches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dir_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4279-L4328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.get_band_structure_from_vasp_multiple_branches" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_structure_from_vasp_multiple_branches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dir_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../io/vasp/outputs.py#L4285-L4334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.get_band_structure_from_vasp_multiple_branches" title="Link to this definition"></a></dt>
 <dd><p>Get band structure info from a VASP directory.</p>
 <p>It takes into account that a run can be divided in several branches named
 “branch_x”. If the run has not been divided in branches the method will
diff --git a/docs/pymatgen.io.xtb.html b/docs/pymatgen.io.xtb.html
index 45a661e8423..c7df8778c88 100644
--- a/docs/pymatgen.io.xtb.html
+++ b/docs/pymatgen.io.xtb.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.io.xtb package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
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+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
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@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.optimization.html b/docs/pymatgen.optimization.html
index 6e7646f6018..21586386f6e 100644
--- a/docs/pymatgen.optimization.html
+++ b/docs/pymatgen.optimization.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.optimization package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.optimization.html"/>
   <!--[if lt IE 9]>
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@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
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diff --git a/docs/pymatgen.phonon.html b/docs/pymatgen.phonon.html
index 75858f72cb5..01042908e2c 100644
--- a/docs/pymatgen.phonon.html
+++ b/docs/pymatgen.phonon.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.phonon package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.phonon.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.symmetry.html b/docs/pymatgen.symmetry.html
index a3516eff8cc..9ec15830ca5 100644
--- a/docs/pymatgen.symmetry.html
+++ b/docs/pymatgen.symmetry.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.symmetry package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.symmetry.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
@@ -295,7 +293,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroupAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigen_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">matrix_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L964-L1498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroupAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigen_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">matrix_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L964-L1507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A class to analyze the point group of a molecule.</p>
 <p>The general outline of the algorithm is as follows:</p>
@@ -338,7 +336,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms">
-<span class="sig-name descname"><span class="pre">get_equivalent_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1453-L1464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equivalent_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1462-L1473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms" title="Link to this definition"></a></dt>
 <dd><p>Get sets of equivalent atoms with symmetry operations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -367,8 +365,16 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_rotational_symmetry_number">
-<span class="sig-name descname"><span class="pre">get_rotational_symmetry_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1331-L1339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_rotational_symmetry_number" title="Link to this definition"></a></dt>
-<dd><p>Get the rotational symmetry number.</p>
+<span class="sig-name descname"><span class="pre">get_rotational_symmetry_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1331-L1348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_rotational_symmetry_number" title="Link to this definition"></a></dt>
+<dd><p>Get rotational symmetry number.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><p>Rotational symmetry number.</p>
+</dd>
+<dt class="field-even">Return type<span class="colon">:</span></dt>
+<dd class="field-even"><p>int</p>
+</dd>
+</dl>
 </dd></dl>
 
 <dl class="py method">
@@ -392,7 +398,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.is_valid_op">
-<span class="sig-name descname"><span class="pre">is_valid_op</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1341-L1357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.is_valid_op" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_valid_op</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1350-L1366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.is_valid_op" title="Link to this definition"></a></dt>
 <dd><p>Check if a particular symmetry operation is a valid symmetry operation for a
 molecule, i.e., the operation maps all atoms to another equivalent atom.</p>
 <dl class="field-list simple">
@@ -410,7 +416,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.symmetrize_molecule">
-<span class="sig-name descname"><span class="pre">symmetrize_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1466-L1498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.symmetrize_molecule" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symmetrize_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1475-L1507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.symmetrize_molecule" title="Link to this definition"></a></dt>
 <dd><p>Get a symmetrized molecule.</p>
 <p>The equivalent atoms obtained via
 <a class="reference internal" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms" title="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms"><code class="xref py py-meth docutils literal notranslate"><span class="pre">get_equivalent_atoms()</span></code></a>
@@ -445,7 +451,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupOperations">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroupOperations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sch_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1687-L1713"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupOperations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroupOperations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sch_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1696-L1722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupOperations" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code></p>
 <p>Represents a point group, which is a sequence of symmetry operations.</p>
 <dl class="py attribute">
@@ -873,7 +879,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupOperations">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpacegroupOperations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1627-L1684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpacegroupOperations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1636-L1693"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code></p>
 <p>Represents a space group, which is a collection of symmetry operations.</p>
 <dl class="field-list simple">
@@ -888,7 +894,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupOperations.are_symmetrically_equivalent">
-<span class="sig-name descname"><span class="pre">are_symmetrically_equivalent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1650-L1684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupOperations.are_symmetrically_equivalent" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_symmetrically_equivalent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1659-L1693"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupOperations.are_symmetrically_equivalent" title="Link to this definition"></a></dt>
 <dd><p>Given two sets of PeriodicSites, test if they are actually symmetrically
 equivalent under this space group. Useful, for example, if you want to test if
 selecting atoms 1 and 2 out of a set of 4 atoms are symmetrically the same as
@@ -925,7 +931,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.cluster_sites">
-<span class="sig-name descname"><span class="pre">cluster_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">give_only_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1543-L1579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.cluster_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cluster_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">give_only_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1552-L1588"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.cluster_sites" title="Link to this definition"></a></dt>
 <dd><p>Cluster sites based on distance and species type.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -952,7 +958,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.generate_full_symmops">
-<span class="sig-name descname"><span class="pre">generate_full_symmops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1582-L1624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.generate_full_symmops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_full_symmops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1591-L1633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.generate_full_symmops" title="Link to this definition"></a></dt>
 <dd><p>Recursive algorithm to permute through all possible combinations of the initially
 supplied symmetry operations to arrive at a complete set of operations mapping a
 single atom to all other equivalent atoms in the point group. This assumes that the
@@ -975,7 +981,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.iterative_symmetrize">
-<span class="sig-name descname"><span class="pre">iterative_symmetrize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'sym_mol'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eq_sets'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sym_ops'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1501-L1540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.iterative_symmetrize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">iterative_symmetrize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'sym_mol'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eq_sets'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sym_ops'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../symmetry/analyzer.py#L1510-L1549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.iterative_symmetrize" title="Link to this definition"></a></dt>
 <dd><p>Get a symmetrized molecule.</p>
 <p>The equivalent atoms obtained via <cite>PointGroupAnalyzer.get_equivalent_atoms</cite>
 are rotated, mirrored… unto one position.
diff --git a/docs/pymatgen.transformations.html b/docs/pymatgen.transformations.html
index 459d5ca2c5c..fd09ee0ff07 100644
--- a/docs/pymatgen.transformations.html
+++ b/docs/pymatgen.transformations.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.transformations package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.transformations.html"/>
   <!--[if lt IE 9]>
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@@ -18,7 +16,7 @@
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         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
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         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
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     <script src="assets/js/theme.js"></script>
diff --git a/docs/pymatgen.util.html b/docs/pymatgen.util.html
index c6e5595e488..cda6c21c242 100644
--- a/docs/pymatgen.util.html
+++ b/docs/pymatgen.util.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.util package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.util.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
@@ -1053,24 +1051,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides utility classes for io operations.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.io_utils.clean_lines">
-<span class="sig-name descname"><span class="pre">clean_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_empty_lines</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rstrip_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Generator</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/io_utils.py#L23-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.io_utils.clean_lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">clean_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_empty_lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rstrip_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/io_utils.py#L23-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.io_utils.clean_lines" title="Link to this definition"></a></dt>
 <dd><p>Strips whitespace, carriage returns and empty lines from a list of strings.</p>
-<dl class="field-list">
+<dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>string_list</strong> – List of strings</p></li>
-<li><p><strong>remove_empty_lines</strong> – Set to True to skip lines which are empty after
+<li><p><strong>string_list</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – List of strings.</p></li>
+<li><p><strong>remove_empty_lines</strong> (<em>bool</em>) – Set to True to skip lines which are empty after
 stripping.</p></li>
-<li><p><strong>rstrip_only</strong> – Set to True to strip trailing whitespaces only (i.e.,
+<li><p><strong>rstrip_only</strong> (<em>bool</em>) – Set to True to strip trailing whitespaces only (i.e.,
 to retain leading whitespaces). Defaults to False.</p></li>
 </ul>
 </dd>
 <dt class="field-even">Yields<span class="colon">:</span></dt>
-<dd class="field-even"><p><em>list</em> –</p>
-<dl class="simple">
-<dt>clean strings with no whitespaces. If rstrip_only == True,</dt><dd><p>clean strings with no trailing whitespaces.</p>
-</dd>
-</dl>
+<dd class="field-even"><p><em>str</em> – clean strings with no whitespaces.</p>
 </dd>
 </dl>
 </dd></dl>
@@ -1129,7 +1123,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.misc.is_np_dict_equal">
 <span class="sig-name descname"><span class="pre">is_np_dict_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dict1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict2</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">/</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.10.3/src/pymatgen/core/../util/misc.py#L8-L21"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.misc.is_np_dict_equal" title="Link to this definition"></a></dt>
-<dd><p>Compare two dict whose value could be np arrays.</p>
+<dd><p>Compare two dict whose value could be NumPy arrays.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
diff --git a/docs/pymatgen.util.testing.html b/docs/pymatgen.util.testing.html
index 7f5ed095ab2..446ccef511f 100644
--- a/docs/pymatgen.util.testing.html
+++ b/docs/pymatgen.util.testing.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.util.testing package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.util.testing.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/docs/pymatgen.vis.html b/docs/pymatgen.vis.html
index c65758d6a73..b58c5bf51ed 100644
--- a/docs/pymatgen.vis.html
+++ b/docs/pymatgen.vis.html
@@ -1,15 +1,13 @@
 <!DOCTYPE html>
-<html class="writer-html5" lang="en" data-content_root="./">
+<html class="writer-html5" lang="en" >
 <head>
   <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
   <title>pymatgen.vis package &mdash; pymatgen 2024.10.3 documentation</title>
-      <link rel="stylesheet" type="text/css" href="assets/pygments.css?v=fa44fd50" />
-      <link rel="stylesheet" type="text/css" href="assets/css/theme.css?v=19f00094" />
-      <link rel="stylesheet" type="text/css" href="assets/css/custom.css" />
-
-  
+      <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
+      <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
     <link rel="canonical" href="https://pymatgen.orgpymatgen.vis.html"/>
   <!--[if lt IE 9]>
     <script src="assets/js/html5shiv.min.js"></script>
@@ -18,7 +16,7 @@
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
         <script src="assets/documentation_options.js?v=13bb8ce4"></script>
-        <script src="assets/doctools.js?v=9a2dae69"></script>
+        <script src="assets/doctools.js?v=9bcbadda"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
     <link rel="index" title="Index" href="genindex.html" />
diff --git a/pyproject.toml b/pyproject.toml
index 2f10b9c35ea..8805c438ae0 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -77,7 +77,7 @@ dependencies = [
     # https://numpy.org/devdocs/dev/depending_on_numpy.html#runtime-dependency-version-ranges
     "numpy>=1.25.0,<3",
 ]
-version = "2024.10.3"
+version = "2024.10.22"
 
 [project.urls]
 Homepage = "https://pymatgen.org"
