choderalab / perses

Experiments with expanded ensembles to explore chemical space

http://perses.readthedocs.io

MIT License

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only run dev with newest python version #1165

Closed mikemhenry closed 1 year ago

mikemhenry commented 1 year ago

Description

To save some compute time/carbon, we are only going to test dev with the latest python version.

Motivation and context

Resolves #???

How has this been tested?

Change log

ijpulidos commented 1 year ago

In this case we are not using the dev versions from OpenMM, since we currently rely on the matrix.openmm option to install them in https://github.com/choderalab/perses/blob/c7971dbea0162f31a6771a0f35f55ae3efe21552/.github/workflows/CI.yaml#L55

ijpulidos commented 1 year ago

I just double checked that this is indeed the case for example in https://github.com/choderalab/perses/actions/runs/4295333336/jobs/7485595343#step:7:236

ijpulidos commented 1 year ago

Oh, but according to documentation using include should work for this, exactly as you proposed it. Not sure why it isn't working as expected then.

mikemhenry commented 1 year ago

I think I fixed it, the problem (I think) was the lack of telling micromamba to reinstall if the package is in the env. It would be faster and better to use this kind of syntax to install openmm:

extra-specs: |
  python=${{ matrix.python-version }}

but that would then crash on "dev" but would work for the other openmm version strings... but I have an idea!

codecov[bot] commented 1 year ago

Codecov Report

Merging #1165 (24423b9) into main (c7971db) will not change coverage. The diff coverage is n/a.