Support for modern openff-toolkit versions (>=0.11)

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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Support for modern openff-toolkit versions (>=0.11) #153

Closed ijpulidos closed 1 year ago

ijpulidos commented 1 year ago

Support for newer and modern versions of openff-toolkit is accomplished by using the openff-units quantities in Molecule objects instead of openmm.unit.

codecov-commenter commented 1 year ago

Codecov Report

Merging #153 (236a607) into master (392d0ec) will not change coverage. The diff coverage is 0.00%.