Improved deployment testing with different charge-method options

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 ijpulidos closed 11 months ago

ijpulidos commented 12 months ago

These changes improve the tests we have for deployment, testing the three possible charge methods we support when deploying and OpenMM system.

This should also fix the failing tests in #142 , so this one should be merged first.

codecov-commenter commented 12 months ago

Merging #164 (8713be5) into master (63ae6c6) will not change coverage. The diff coverage is n/a.