Update dynamics.py (#109)

CederGroupHub · Dec 25, 2023 · e2a2b82 · e2a2b82
1 parent fe1297a
commit e2a2b82
Showing 1 changed file with 4 additions and 2 deletions.
diff --git a/chgnet/model/dynamics.py b/chgnet/model/dynamics.py
@@ -275,7 +275,8 @@ def relax(
                     f"Invalid {ase_filter=}, must be one of {valid_filter_names}. "
                 ) from exc
         if isinstance(atoms, Structure):
-            atoms = atoms.to_ase_atoms()
+            atoms = AseAtomsAdaptor().get_atoms(atoms)
+            # atoms = atoms.to_ase_atoms()
 
         atoms.calc = self.calculator  # assign model used to predict forces
 
@@ -490,7 +491,8 @@ def __init__(
         self.ensemble = ensemble
         self.thermostat = thermostat
         if isinstance(atoms, (Structure, Molecule)):
-            atoms = atoms.to_ase_atoms()
+            atoms = AseAtomsAdaptor().get_atoms(atoms)
+            # atoms = atoms.to_ase_atoms()
 
         if starting_temperature is not None:
             MaxwellBoltzmannDistribution(