v0.5.1

[0.5.1] - 2022-01-13

Added

• NequIPCalculator can now be built via a nequip_calculator() function. This adds a minimal compatibility with vibes
• Added avg_num_neighbors: auto option
• Asynchronous IO: during training, models are written asynchronously. Enable this with environment variable NEQUIP_ASYNC_IO=true.
• dataset_seed to separately control randomness used to select training data (and their order).
• The types may now be specified with a simpler chemical_symbols option
• Equivariance testing reports per-field errors
• --equivariance-test n tests equivariance on n frames from the training dataset

Changed

• All fields now have consistant [N, dim] shaping
• Changed default seed and dataset_seed in example YAMLs
• Equivariance testing can only use training frames now

Fixed

• Equivariance testing no longer unintentionally skips translation
• Correct cat dim for all registered per-graph fields
• PerSpeciesScaleShift now correctly outputs when scales, but not shifts, are enabled— previously it was broken and would only output updated values when both were enabled.
• nequip-evaluate outputs correct species to the extxyz file when a chemical symbol <-> type mapping exists for the test dataset