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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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Fix `parse_vasp_dir` if no magmoms #148

Closed janosh closed 3 months ago

janosh commented 3 months ago

closes #147

@BowenD-UCB here are some tests for parse_vasp_dir. they're all failing currently but should be a good starting point. feel free to push to this PR