Changelog

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

Unreleased

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