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metatensor-torch v0.5.2

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@github-actions github-actions released this 21 Jun 15:15
· 1 commit to master since this release

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__ and TensorBlock.shape, which return the length and shape of the values in the block respectively (#640)
  • metatensor.torch.atomistic.ase_calculator.MetatensorCalculator can now use vesin 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 of MetatensorAtomisticModel.save()

Fixed

  • metatensor.torch.atomistic.ase_calculator.MetatensorCalculator uses the right device when computing stress/virial (#660)