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kjappelbaum / mofdscribe

An ecosystem for digital reticular chemistry
https://mofdscribe.readthedocs.io/en/latest/
MIT License
44 stars 7 forks source link

give option to uses charges from cif if available #338

Open kjappelbaum opened 2 years ago

kjappelbaum commented 2 years ago

If user has CIFs with charges they might want to use the charges in the CIF and not EqEq.

suggested by @FMcil

kjappelbaum commented 2 years ago

however, this would require that the user specifies the charges as atom site attributes or so in pymatgen. We can make an utility for that