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1 parent a3098cc commit d55f185Copy full SHA for d55f185
chgnet/model/dynamics.py
@@ -10,7 +10,12 @@
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import numpy as np
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from ase import Atoms, units
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-from ase.calculators.calculator import Calculator, all_changes, all_properties
+from ase.calculators.calculator import (
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+ BaseCalculator,
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+ Calculator,
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+ all_changes,
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+ all_properties,
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+)
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from ase.md.npt import NPT
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from ase.md.nptberendsen import Inhomogeneous_NPTBerendsen, NPTBerendsen, NVTBerendsen
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from ase.md.velocitydistribution import MaxwellBoltzmannDistribution, Stationary
@@ -530,7 +535,7 @@ def __init__(
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Stationary(atoms)
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self.atoms = atoms
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- if isinstance(model, Calculator):
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+ if isinstance(model, Calculator | BaseCalculator):
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self.atoms.calc = model
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else:
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self.atoms.calc = CHGNetCalculator(
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