Changelog

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

Unreleased

Added

  • Additional logs to the checkpoints, model and the output dirs at the end of training

  • When downloading checkpoints and models from Hugging Face, the files will be cached locally and re-used.

  • extra_data is now a valid section in the options.yaml file, allowing users to add custom data to the training set. The data is contained in the dataloader and can be used in custom loss functions or models.

  • mtt eval can be used to evaluate models on a DiskDataset.

Fixed

  • Log is shown when training with restart="auto"

Version 2025.8 - 2025-06-11

Changed

  • Checkpoints for fine-tuning files are now passed from the options.yaml.

Version 2025.7 - 2025-05-27

Changed

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