Spaces:
Running
Running
move `collate_fn` inside calcaultor
Browse files
mlip_arena/models/__init__.py
CHANGED
@@ -11,7 +11,6 @@ from torch import nn
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from ase import Atoms
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from ase.calculators.calculator import Calculator, all_changes
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-
from mlip_arena.data.collate import collate_fn
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from mlip_arena.models.utils import get_freer_device
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try:
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@@ -104,6 +103,7 @@ class MLIPCalculator(MLIP, Calculator):
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):
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"""Calculate energies and forces for the given Atoms object"""
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super().calculate(atoms, properties, system_changes)
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# TODO: move collate_fn to here in MLIPCalculator
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data = collate_fn([atoms], cutoff=self.cutoff).to(self.device)
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from ase import Atoms
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from ase.calculators.calculator import Calculator, all_changes
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from mlip_arena.models.utils import get_freer_device
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try:
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):
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"""Calculate energies and forces for the given Atoms object"""
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super().calculate(atoms, properties, system_changes)
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+
from mlip_arena.data.collate import collate_fn
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# TODO: move collate_fn to here in MLIPCalculator
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data = collate_fn([atoms], cutoff=self.cutoff).to(self.device)
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