Changelog

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

Unreleased

Removed

Dropped support for deprecated Python 3.9, now requires 3.10 as minimum version

Version 0.1.5 - 2025-10-06

Added

  • Two new functions, metatomic.torch.save_buffer and metatomic.torch.load_system_buffer, allow to serialize and deserialize System objects to and from torch.Tensor

Changed

  • metatomic.torch.save and metatomic.torch.load_system are now implemented in C++

  • We now requires at least cmake v3.22 to compile metatomic-torch

Version 0.1.4 - 2025-09-11

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.

  • The ASE MetatomicCalculator will now send warnings if the model predicts a high per-atom uncertainty for its energy output.

  • We now have two new standard outputs: positions and momenta, which can be used for direct structure prediction and bypassing time integration.

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