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CederGroupHub / chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
https://doi.org/10.1038/s42256-023-00716-3
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Add test for `predict_structure()` #11

Closed janosh closed 1 year ago

janosh commented 1 year ago

Plus a bunch more type annotations and type aliases

TrainTask = Literal["ef", "efs", "efsm"]
PredTask = Literal["e", "ef", "em", "efs", "efsm"]

I think it would be good to add a tests/test_trainer.py module next since that's another essential part of the API that's currently untested.