Formal charge fix #122
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Formal charge fix #122
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jchodera
added
bug 🐛
|
@yuanqing-wang : Can you review and cut a new release when able? We'll want to re-run all the impacted experiments and update the preprint. |
yuanqing-wang
approved these changes
Aug 4, 2022
|
Thanks for this patch. Looks great! |
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Fixes #121 by adding the formal charges of the atoms as a reference that can be used during the charge equilibration model.
Also added tests to ensure the reference charge is correct.