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metatomic-torch v0.1.4

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@github-actions github-actions released this 11 Sep 09:01
· 9 commits to main since this release

A new release of metatomic-torch adding support for the following:

  • The ASE MetatomicCalculator will now send warnings if the model predicts a high per-atom uncertainty for its energy output.
  • We now have two new standard outputs: positions and momenta, which can be used for direct structure prediction and
    bypassing time integration.
  • System.to accepts a non_blocking argument, with the same meaning as torch.Tensor.to.

  • The code is now compatible with metatensor-torch v0.8.0
  • The code is now compatible torch v2.8