Changelog

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

Unreleased

Added

• The code is now compatible with metatensor-torch v0.8.0

• The code is now compatible torch v2.8

• System.to accepts a non_blocking argument, with the same meaning as torch.Tensor.to.

Version 0.1.3 - 2025-07-25

Fixed

• The logic to detect OpenMP dependencies in TorchScript extensions now takes into account the user’s site-package directory (#65)

• metatomic.torch.ase_calculator is now lazy-loaded, and can be accessed directly after importing metatomic.torch (#59)

Version 0.1.2 - 2025-06-06

Fixed

• register_autograd_neighbors is now kept in the code by the TorchScript compiler. It was previously silently removed.

• When running ase_calculator.Metatomic with non_conservative=True, we no longer crash for NPT simulations.

Version 0.1.1 - 2025-05-20

Fixed

• metatomic_torch can now be built as part of the same cmake project as metatensor and metatensor_torch (#33)

Version 0.1.0 - 2025-05-05

The first release of metatomic-torch, containing code for atomisitic model extracted out of metatensor-torch v0.7.5, with the following additional changes:

• Renamed MetatensorAtomisticModel to AtomisticModel

• Renamed MetatensorCalculator in the ASE interface to MetatomicCalculator