Merge pull request #141 from SCM-NV/MattiHellstrom/asecharges

include charges in AMSResults.get_main_ase_atoms() SO103
SCM-NV · Sep 6, 2024 · 447812b · 447812b
2 parents 88946f4 + 64eaeaa
commit 447812b
Showing 1 changed file with 6 additions and 0 deletions.
diff --git a/interfaces/adfsuite/ams.py b/interfaces/adfsuite/ams.py
@@ -289,6 +289,12 @@ def get_main_ase_atoms(self, get_results: bool = False):
             except KeyError:
                 pass
 
+            try:
+                charges = np.array(self.get_charges()).ravel()
+                atoms.calc.results["charges"] = charges
+            except KeyError:
+                pass
+
         return atoms
 
     def get_history_molecule(self, step: int):