Support different improper torsion multiplicity

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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Closed kntkb closed 1 year ago

kntkb commented 1 year ago

This PR fixes #156 and #150.

codecov-commenter commented 1 year ago

Merging #157 (f89982e) into master (c623ca1) will not change coverage. The diff coverage is 0.00%.