Changelog

All notable changes to metatrain are documented here, following the keep a changelog format. This project follows Semantic Versioning.

Unreleased

Version 2025.6 - 2025-04-28

Fixed

  • PET can now evaluate on single-atom structures without crashing

  • The metatrain dataloader doesn’t load all batches ahead of each epoch anymore

Added

  • NanoPET and PET can now train on non-conservative stresses

  • Users can now choose the name of the extension directory in mtt train and mtt export via the --extensions (or -e) option

  • Update to metatensor-torch-0.7.6, adding support for torch 2.7

  • PET now supports gradient clipping as a new training hyperparameter

Changed

  • Training and exporting models without extensions will no longer lead to the creation of an empty directory for the extensions

  • The SOAP-BPNN model now uses torch-spex instead of featomic as its SOAP backend

  • PET from the previous version is now deprecated and accessible as deprecated.pet, while the old NativePET (experimental.nativepet) is now called PET (pet from training option files)

  • The Angstrom character is now represented as A and not Å in the training logs

Version 2025.5 - 2025-04-13

Fixed

  • Fix more composition model issues

Added

  • Update to metatensor-torch-0.7.5 to allow training on non_conservative_forces and non_conservative_stress targets

  • Add NativePET as a readable, efficient, backward-compatible PET implementation

  • Added Wandb logger

  • Save loss history in a .csv file

Version 2025.4 - 2025-03-29

Changed

  • upgraded to metatensor.torch 0.7.4, which gives access to batched ASE evaluation

Version 2025.3 - 2025-03-25

Fixed

  • Fixed a bug in the composition model, affecting SOAP-BPNN and nanoPET

Changed

  • metatrain.util.io.load_model() does not copy a remote model to the current directory.

Version 2025.2 - 2025-03-11

Added

  • Implement a long-range featurizer as a utility for all models

  • Speed up system preparation

Changed

  • Remove biases in SOAP-BPNN’s linear layers

Fixed

  • Fix NanoPET multi-GPU error message

  • Fix device for fixed composition weights

Version 2025.1 - 2025-02-20

Added

  • Support for Python 3.13 and ase >= 3.23

Fixed

  • Some irrelevant autograd warnings

Version 2025.0 - 2025-02-19

Added

  • First release outside of the lab