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mir-group / allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
https://www.nature.com/articles/s41467-023-36329-y
MIT License
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parity missing in minimal config #2

Closed APJansen closed 2 years ago

APJansen commented 2 years ago

Running nequip-train configs/minimal.yaml' fails on a key error becauseparityis missing. Addingparity: o3_fulltoconfigs/minimal.yaml` fixes it.

simonbatzner commented 2 years ago

Thank you. Fixed.