Added
- Model builders may now process only the configuration
- Allow irreps to optionally be specified through the simplified keys `l_max`, `parity`, and `num_features`
- `wandb.watch` via `wandb_watch` option
- Allow polynomial cutoff _p_ values besides 6.0
- `nequip-evaluate` now sets a default `r_max` taken from the model for the dataset config
- Support multiple rescale layers in trainer
- `AtomicData.to_ase` supports arbitrary fields
- `nequip-evaluate` can now output arbitrary fields to an XYZ file
- `nequip-evaluate` reports which frame in the original dataset was used as input for each output frame
Changed
- `minimal.yaml`, `minimal_eng.yaml`, and `example.yaml` now use the simplified irreps options `l_max`, `parity`, and `num_features`
- Default value for `resnet` is now `False`
Fixed
- Handle one of `per_species_shifts`/`scales` being `null` when the other is a dataset statistc
- `include_frames` now works with ASE datasets
- no training data labels in input_data
- Average number of neighbors no longer crashes sometimes when not all nodes have neighbors (small cutoffs)
- Handle field registrations correctly in `nequip-evaluate`
Removed
- `compile_model`