use new pymatgen (Structure|Molecule).to_ase_atoms() convenience methods

CederGroupHub · Oct 23, 2023 · b8d734b · b8d734b
1 parent 7c22ab1
commit b8d734b
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/chgnet/model/dynamics.py b/chgnet/model/dynamics.py
@@ -222,7 +222,7 @@ def relax(
                 A dictionary with 'final_structure' and 'trajectory'.
         """
         if isinstance(atoms, Structure):
-            atoms = AseAtomsAdaptor.get_atoms(atoms)
+            atoms = atoms.to_ase_atoms()
 
         atoms.calc = self.calculator  # assign model used to predict forces
 
@@ -432,7 +432,7 @@ def __init__(
         self.ensemble = ensemble
         self.thermostat = thermostat
         if isinstance(atoms, (Structure, Molecule)):
-            atoms = AseAtomsAdaptor.get_atoms(atoms)
+            atoms = atoms.to_ase_atoms()
 
         self.atoms = atoms
         if isinstance(model, CHGNetCalculator):