add userNNP option to allow the use of other NNP

isayevlab / Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF

MIT License

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Open plin1112 opened 5 months ago

plin1112 commented 5 months ago

add userNNP option to allow the use of other NNPs by create a wrapper userNNP.py that can interface with standard input and ase calls.

LiuCMU commented 5 months ago

Thanks Ping! I will review and merge asap