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FAIR-Chem / fairchem

FAIR Chemistry's library of machine learning methods for chemistry
https://opencatalystproject.org/
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update preprocess script #726

Closed mshuaibii closed 3 months ago

mshuaibii commented 3 months ago

Resolves https://discuss.opencatalystproject.org/t/error-in-converting-to-lmdb-format-for-s2ef-dataset/474.

Our preprocessing code no longer saves energy as y: https://github.com/FAIR-Chem/fairchem/blob/1b4b62b4b71dfe755c94c60839f5d810e5d14a91/src/fairchem/core/preprocessing/atoms_to_graphs.py#L197-L199