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Unverified Commit d3847898 authored by zubatyuk's avatar zubatyuk Committed by GitHub
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Do no require grad in ASE calculator (#559) 


Co-authored-by: default avatarGao, Xiang <qasdfgtyuiop@gmail.com>
parent a8ab0ea3
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torchani/ase.py
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......@@ -30,6 +30,9 @@ class Calculator(ase.calculators.calculator.Calculator):
super().__init__()
self.species_to_tensor = utils.ChemicalSymbolsToInts(species)
self.model = model
# Since ANI is used in inference mode, no gradients on model parameters are required here
for p in self.model.parameters():
p.requires_grad_(False)
self.overwrite = overwrite
a_parameter = next(self.model.parameters())
......
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