Slightly more complicated than I'd planned, but I think this works, and should be backwards compatible too.
Essentially this aims to:
Ensure a path to the model can always be specified via model_path, which wasn't the case before, other than for MACE
Allow parameters from each MLIP to be more or less swapped in for model_path e.g. model_paths, model etc
We could restrict this more e.g. now allowing labels ("small" to be passed as a model_path), but generally the MLIPs treat paths and labels in the same way, so I think it makes for us to as well
Expands the calculator tests to ensure paths can be used, which requires adding a copy of each model
I think it's an important test, but we could potentially download them at test time if we don't want them in the repository
Resolves #202
Slightly more complicated than I'd planned, but I think this works, and should be backwards compatible too.
Essentially this aims to:
model_path, which wasn't the case before, other than for MACEmodel_pathe.g.model_paths,modeletc"small"to be passed as amodel_path), but generally the MLIPs treat paths and labels in the same way, so I think it makes for us to as well