v0.5.5

[0.5.5] - 2022-06-20

Added

• BETA! Support for stress in training and inference
• EMTTestDataset for quick synthetic fake PBC data
• multiprocessing for ASE dataset loading/processing
• nequip-benchmark times dataset loading, model creation, and compilation
• validation_batch_size
• support multiple metrics on same field with different functionals
• allow custom metrics names
• allow e3nn==0.5.0
• --verbose option to nequip-deploy
• print data statistics in nequip-benchmark
• normalized_sum reduction in AtomwiseReduce

Changed

• abbreviate node_features->h in loss titles
• failure of permutation equivariance tests no longer short-circuts o3 equivariance tests
• NequIPCalculator now stores all relevant properties computed by the model regardless of requested properties, and does not try to access those not computed by the model, allowing models that only compute energy or forces but not both

Fixed

• Equivariance testing correctly handles output cells
• Equivariance testing correctly handles one-node or one-edge data
• report_init_validation now runs on validation set instead of training set
• crash when unable to find os.sched_getaffinity on some systems
• don't incorrectly log per-species scales/shifts when loading model (such as for deployment)
• nequip-benchmark now picks data frames deterministically
• useful error message for metrics_key: training_* with report_init_validation: True (#213)