Changelog

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

Unreleased

Version 0.6.1 - 2025-02-18\

Added

Add Support for Python 3.13 and PyTorch 2.6

Version 0.6.0 - 2025-01-07

Added

C++ and Python TorchScript bindings to featomic, making all calculators accessible from TorchScript models.
Integration of the TorchScript calculators with metatensor-torch-atomistic, using the System class from this package as a system provider, and integrating with neighbor lists provided by the simulation engine through metatensor.
Automatic integration with (Py)Torch automatic differentiation system. If any of the inputs requires gradients, then featomic-torch will compute them, store them, and integrate them with a custom backward function on the calculator output.
Re-export of Python tools for Clebsch-Gordan tensor products from featomic, in a TorchScript-compatible way.