From 381f5fa03a6a4f3a192e8bc4fe8a0e84a8e49619 Mon Sep 17 00:00:00 2001
From: = <tanle4930@gmail.com>
Date: Sun, 17 Dec 2023 10:48:31 +0800
Subject: [PATCH] Commented out the psi4 function, added IGNORE into sphinx and
 psi4 function to skip it during doc making

---
 doc/source/conf.py              |  5 +++++
 lih.xyz                         |  4 ++++
 src/qibochem/driver/molecule.py | 14 ++++++++++++--
 3 files changed, 21 insertions(+), 2 deletions(-)
 create mode 100644 lih.xyz

diff --git a/doc/source/conf.py b/doc/source/conf.py
index 55f5541..cd34f70 100644
--- a/doc/source/conf.py
+++ b/doc/source/conf.py
@@ -13,6 +13,7 @@
 import sys
 
 from recommonmark.transform import AutoStructify
+from sphinx.ext.autodoc import between
 
 sys.path.insert(0, os.path.abspath(".."))
 
@@ -133,6 +134,10 @@ def setup(app):
     app.add_config_value("recommonmark_config", {"enable_eval_rst": True}, True)
     app.add_transform(AutoStructify)
     app.add_css_file("css/style.css")
+    # Register a sphinx.ext.autodoc.between listener to ignore everything
+    # between lines that contain the word IGNORE
+    app.connect('autodoc-process-docstring', between('^.*IGNORE.*$', exclude=True))
+    return app
 
 
 html_show_sourcelink = False
diff --git a/lih.xyz b/lih.xyz
new file mode 100644
index 0000000..6d8b64a
--- /dev/null
+++ b/lih.xyz
@@ -0,0 +1,4 @@
+2
+ 0 1
+ Li 0.0 0.0 0.0
+ H 0.0 0.0 1.2
\ No newline at end of file
diff --git a/src/qibochem/driver/molecule.py b/src/qibochem/driver/molecule.py
index c751e3a..f3527b3 100644
--- a/src/qibochem/driver/molecule.py
+++ b/src/qibochem/driver/molecule.py
@@ -169,15 +169,23 @@ def run_pyscf(self, max_scf_cycles=50):
         tei = np.einsum("pqrs->prsq", eri4)
         self.tei = tei
 
+    """
+    IGNORE
     def run_psi4(self, output=None):
-        """
+    IGNORE
+    """
+    """
+    IGNORE
         Run a Hartree-Fock calculation with PSI4 to obtain the molecular quantities and
             molecular integrals
 
         Args:
             output: Name of PSI4 output file. ``None`` suppresses the output on non-Windows systems,
                 and uses ``psi4_output.dat`` otherwise
-        """
+    IGNORE
+    """
+    """
+    IGNORE
         import psi4  # pylint: disable=import-error
 
         # PSI4 input string
@@ -241,6 +249,8 @@ def run_psi4(self, output=None):
         ca_occ = self.ca[:, 0 : self.nalpha]
         self.pa = ca_occ @ ca_occ.T
         self.da = self.ca.T @ self.overlap @ self.pa @ self.overlap @ self.ca
+    IGNORE
+    """
 
     # HF embedding functions
     def _inactive_fock_matrix(self, frozen):