sort notebook imports

materialsvirtuallab · Dec 11, 2023 · f783fe9 · f783fe9
1 parent ebf2565
commit f783fe9
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git a/examples/LiFePO4-NEB.ipynb b/examples/LiFePO4-NEB.ipynb
@@ -18,13 +18,12 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from ase.neb import NEBTools\n",
-    "from matcalc.util import get_universal_calculator\n",
-    "from matcalc.relaxation import RelaxCalc\n",
-    "from matcalc.neb import NEBCalc\n",
+    "from __future__ import annotations\n",
     "\n",
     "from pymatgen.ext.matproj import MPRester\n",
     "\n",
+    "from matcalc.util import get_universal_calculator\n",
+    "\n",
     "mpr = MPRester(\"<MaterialsProject-api>\")"
    ]
   },
@@ -622,6 +621,7 @@
    "outputs": [],
    "source": [
     "from itertools import chain\n",
+    "\n",
     "from pymatgen.core import PeriodicSite, Structure\n",
     "from pymatgen.io.ase import AseAtomsAdaptor\n",
     "\n",

diff --git a/matcalc/neb.py b/matcalc/neb.py
@@ -127,7 +127,7 @@ def calc(  # type: ignore[override]
             os.makedirs(self.traj_folder, exist_ok=True)
             for idx, img in enumerate(self.images):
                 self.optimizer.attach(
-                    Trajectory(f"{self.traj_folder}/image_{idx}.traj", "w", img),
+                    Trajectory(f"{self.traj_folder}/image-{idx}.traj", "w", img),
                     interval=self.interval,
                 )
         self.optimizer.run(fmax=fmax, steps=max_steps)