Graph-pes

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`).

Added

Support for `"virial"` property predictions, as well as `"stress"`.

Changed

Migrated to using [data2objects](https://github.com/jla-gardner/data2objects) for configurations - this affects all configuration files.

Improved saving behaviour of models.

Improved the documentation for the `PerElementParameter` class.

Added

Allow the user to freeze parameters in models that they load (useful for e.g. fine-tuning).

Changed

Fix a bug where the model was not being saved correctly.