diff --git a/chgnet/model/dynamics.py b/chgnet/model/dynamics.py index 05569cd3..c1a8601f 100644 --- a/chgnet/model/dynamics.py +++ b/chgnet/model/dynamics.py @@ -11,7 +11,6 @@ import numpy as np from ase import Atoms, units from ase.calculators.calculator import Calculator, all_changes, all_properties -from ase.filters import FrechetCellFilter from ase.md.npt import NPT from ase.md.nptberendsen import Inhomogeneous_NPTBerendsen, NPTBerendsen, NVTBerendsen from ase.md.velocitydistribution import MaxwellBoltzmannDistribution, Stationary @@ -295,7 +294,7 @@ def relax( cry_obs = CrystalFeasObserver(atoms) if relax_cell: - atoms = FrechetCellFilter(atoms) + atoms = ase_filter(atoms) optimizer: Optimizer = self.optimizer_class(atoms, **kwargs) optimizer.attach(obs, interval=loginterval)