cyrusyc commited on
Commit
d0bf60f
·
1 Parent(s): 2c8a506

move `collate_fn` inside calcaultor

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Files changed (1) hide show
  1. mlip_arena/models/__init__.py +1 -1
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:
@@ -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)