search

ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Other
413 stars 157 forks source link

run_train.py refers to an undefined "calc" when setting model_config["atomic_inter_shift"] #392

Closed bernstei closed 2 months ago

bernstei commented 2 months ago

Check that calc exists before using it while setting model_config["atomic_inter_shift"]

closes #380

ilyes319 commented 2 months ago

Fixed it in a more general way in commit 00cc869