Changelog

Unreleased

Changed

• MaxVolAlgorithm now emits a warning instead of raising a RuntimeError when the MaxVol algorithm does not converge within maxiter iterations.

• Changed the default of LossSetting.stress_times_volume from False to True. This affects how stress residuals are weighted in the loss (stress contributions are scaled by the configuration volume), so training results may differ for existing configs unless stress_times_volume is set explicitly.

• Keys in the CLI setting files are now grouped into [common], [configurations], [potentials] etc.