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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Style, docstring and minor edits #5

Closed lbluque closed 1 year ago

lbluque commented 1 year ago

I've gone ahead and started fixing a few cosmetic issues with the code so that it is closer to actually passing linting checks.

A handful of issues remain, some of which are minor, but others that may be prone to bugs down the line (i.e. using mutables as default instances).

As I find time I can go ahead and address those if no-one else beats me to it.