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Revert "fix: /Users/runner/work/chgnet/chgnet/chgnet/model/dynamics.p…
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…y:297: DeprecationWarning: Use FrechetCellFilter for better convergence w.r.t. cell variables."

This reverts commit b60f5e4.
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DanielYang59 committed Sep 12, 2024
1 parent 8c3ffa2 commit aeb9053
Showing 1 changed file with 1 addition and 2 deletions.
3 changes: 1 addition & 2 deletions chgnet/model/dynamics.py
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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)

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