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openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.
https://docs.openforcefield.org/projects/evaluator
MIT License
55 stars 18 forks source link

Organise environments #459

Closed Yoshanuikabundi closed 2 years ago

Yoshanuikabundi commented 2 years ago

Description

Closes #457. Looks like the problem was the icu 58* pin, which should no longer be necessary as (a) it was set years ago and the current version is 70 and (b) it is no longer present in the test environment.

Locally autosummary is taking a very long time to complete. I want to see if that happens on RTD before I spend too much energy trouble shooting it.

Todos

Notable points that this PR has either accomplished or will accomplish.

Status

Yoshanuikabundi commented 2 years ago

OK I've updated the environment to match test_env.yaml and fixed the associated issues, which seem to just be to do with mocking dependencies that actually exist.

codecov[bot] commented 2 years ago

Codecov Report

Merging #459 (71d9fb8) into main (0bd3161) will not change coverage. The diff coverage is n/a.

mattwthompson commented 2 years ago

The PR build looks fine; I'll make sure pymbar stuff is working fine by the next release.

Thanks for doing the hard work here @Yoshanuikabundi - removing icu is definitely not among the first things I was going to try given that all-caps comment.