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adding BaseCalculator to type check
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chgnet/model/dynamics.py

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Original file line numberDiff line numberDiff line change
@@ -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
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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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