Add structure change data to parsing of PES Scan calculations

materialsproject · Jan 31, 2022 · b94aac6 · b94aac6
1 parent 7427d47
commit b94aac6
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Showing 3 changed files with 7 additions and 2 deletions.
diff --git a/pymatgen/io/qchem/outputs.py b/pymatgen/io/qchem/outputs.py
@@ -1134,6 +1134,11 @@ def _read_scan_data(self):
             self.data["energy_trajectory"] = real_energy_trajectory
 
         self._read_geometries()
+        if have_babel:
+            self.data["structure_change"] = check_for_structure_changes(
+                self.data["initial_molecule"],
+                self.data["molecule_from_last_geometry"],
+            )
         self._read_gradients()
 
         if len(self.data.get("errors")) == 0:

diff --git a/pymatgen/io/qchem/tests/multi_job.json b/pymatgen/io/qchem/tests/multi_job.json
diff --git a/pymatgen/io/qchem/tests/single_job.json b/pymatgen/io/qchem/tests/single_job.json