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This is a patch release of metatensor-torch, containing the following changes:
Added
MetatensorAtomisticModel.save()
to save a wrapped model to a file.TensorBlock.__len__
andTensorBlock.shape
, which return the length and shape of the values in the block respectively (#640)metatensor.torch.atomistic.ase_calculator.MetatensorCalculator
can now usevesin
for faster neighbor list calculations (#659)- When running atomistic models in the PyTorch profiler, different sections of the code now have meaningful names
Deprecated
MetatensorAtomisticModel.export()
is deprecated in favor ofMetatensorAtomisticModel.save()
Fixed
metatensor.torch.atomistic.ase_calculator.MetatensorCalculator
uses the right device when computing stress/virial (#660)