Changelog

Unreleased changes

0.2.3

  • Added sphinx documentation for the package.

  • Switched to using metatomic_ase directly instead of metatomic.torch.ase_calculator.

  • Updated nvalchemi-toolkit-ops dependency to v0.3.0.

0.2.2

  • Added list_upet() function for listing available models.

  • Pinned nvalchemi-toolkit-ops dependency version.

  • Removed unused scipy dependency.

  • Enabled Windows CI tests.

0.2.1

  • Added pet-mad-xs to the available models list.

  • Added citation for PET-MAD-1.5.

0.2.0

  • Added PET-MAD v1.5.0 model.

  • Deprecated the PET-MAD and PET-OMAD models trained on the original MAD-1 dataset.

0.1.2

  • Added speed benchmarks for the UPET models

  • Added a support for loading the local checkpoints

  • Added variants selection for running different heads of the model

  • Modified the internal TorchScript exporting mechanism, so it saves a temporary model file on the disk.

0.1.1

  • Fixed a few bugs in the code, improved documentation and added a support for specifying the “latest” version of the model in the upet.get_upet and upet.save_upet functions.

0.1.0

  • Initial release of the UPET package, succeeding PET-MAD. Updated package structure, calculator names, and model naming conventions to reflect the new UPET branding and functionalities.

  • Added a support for new models trained on popular datasets for atomistic machine learning.