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

203 stars 23 forks source link

Pin to older toolkit + fix CI #129

Closed mikemhenry closed 1 year ago

mikemhenry commented 1 year ago

Until we update espaloma to support the new openff toolkit, pin to the old one Also fix an issue introduced in the newest version of openmmff. Also fix simtk warnings. Also spruce up the CI a bit :smile:

codecov-commenter commented 1 year ago

Codecov Report

Merging #129 (dc95b86) into master (baa793b) will not change coverage. The diff coverage is 0.00%.

lgtm-com[bot] commented 1 year ago

This pull request introduces 1 alert when merging dc95b860d4777fb2fc81db99c578d6241c5a3726 into baa793b96ff19133ac43faed6661635c34656e83 - view on LGTM.com

new alerts:

1 for Wrong number of arguments in a call

mikemhenry commented 1 year ago

@yuanqing-wang so sorry this PR got kinda big, but this should fix CI

lgtm-com[bot] commented 1 year ago

This pull request introduces 1 alert when merging 840e0ed4608bf5457d139260e217cd80438ea04b into baa793b96ff19133ac43faed6661635c34656e83 - view on LGTM.com

new alerts:

1 for Wrong number of arguments in a call

mikemhenry commented 1 year ago

@yuanqing-wang when you get a chance, this is ready for review!