speed up and improve CI and update readme

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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speed up and improve CI and update readme #169

Closed mikemhenry closed 11 months ago

codecov-commenter commented 11 months ago

Codecov Report

Merging #169 (9e3cbb4) into main (2e92ecb) will increase coverage by 56.63%. The diff coverage is n/a.

mikemhenry commented 11 months ago

env build time:

this pr: 3m
old: 3m 40s

test time:

this pr: 9m
old: 13m 20s

mikemhenry commented 11 months ago

Oh and now coverage reports are working: https://app.codecov.io/gh/choderalab/espaloma/pull/169/indirect-changes

mikemhenry commented 11 months ago

There is some buggy behavior in our tests (well not really but they are not deterministic so when we try and distribute the tests to different workers, we can get an error. I will fix this in a different PR but for now will turn off -n auto) in PR #172