0.6.1

[cw-tan]

[0.6.1] - 2024-7-9

Added

• add support for equivariance testing of arbitrary Cartesian tensor outputs
• [Breaking] use entry points for nequip.extensions (e.g. for field registration)
• alternate neighborlist support enabled with NEQUIP_NL environment variable, which can be set to ase (default), matscipy or vesin
• Allow n_train and n_val to be specified as percentages of datasets.
• Only attempt training restart if trainer.pth file present (prevents unnecessary crashes due to file-not-found errors in some cases)

Changed

• [Breaking] NEQUIP_MATSCIPY_NL environment variable no longer supported

Fixed

• Fixed flake8 install location in pre-commit-config.yaml

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This discussion was created from the release 0.6.1.