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v0.1.4

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@chrbrunk chrbrunk released this 09 Oct 17:17
· 8 commits to main since this release

This version includes the following changes:

  • Removing constraints on some dependencies, such as numpy, jax, and flax. The mlip library now allows for more flexibility in dependency versions for downstream projects. This includes support for the newest jax versions 0.6.x and 0.7.x.
  • Fixing simulation tutorial notebook by pinning versions of visualization helper libraries.
  • Adding the option to pass the dataset_info of a trained model to GraphDatasetBuilder, which is important for downstream tasks. Failure to do so might lead to silent inconsistencies in the mapping from atomic numbers to specie indices, especially when the downstream data has fewer elements than the training set (see e.g. the fine-tuning tutorial).
  • Fixing the stress predictions, with new formulas for the virial stress and 0 Kelvin pressure term. These features should still be seen as beta for now as we proceed to test them further (see docstrings for more details).