Graph-pes

Added

Added the `graph-pes-resume` script.

Flushed logging for the `LoggedProgressBar` callback.

Changed

Use explicit `.cutoff`, `.batch` and `.ptr` properties on `AtomicGraph` objects

Aligned the `graph-pes` implementation of MACE with that of `ACEsuite/mace`.

Fixed

Fixed a bug whereby some parameters were being duplicated within a single parameter group.

Added

Added verbose logging to the early training callback.

Changed

[dev] moved ruff formatting to pre-commit hooks.

bumped `load-atoms` to 0.3.8.

Changed

Updated the minimum Python version to 3.9.

Un-pinned the `ase==3.22` dependency.

Migrate to using `data2objects>=0.1`

Added

Users can now freeze model components when they load them.

A new `ScalesLogger` callback is available to log per-element scaling factors.

A new, general `Loss` base class. The existing `Loss` class has now been renamed to `PropertyLoss`, and inherits from the new base class.

Changed

Fix a bug in the `analysis.parity_plot` function.

Fixed a bug in the `OffsetLogger` callback.

Added

Added neighbour-triplet based properties.

Generalised summations of properties defined on arbitrary collections of central atoms.

Changed

Fix a bug when batching graphs with different properties.

Made training runs less verbose (redirected to `logs/rank-0.log`).