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choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
https://docs.espaloma.org/en/latest/
MIT License
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Formal charge fix #122

Closed jthorton closed 2 years ago

jthorton commented 2 years ago

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.

jchodera commented 2 years ago

@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 commented 2 years ago

Thanks for this patch. Looks great!