add CI - Githubissues

openmm / openmm-ml

High level API for using machine learning models in OpenMM simulations

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add CI #40

Open mikemhenry opened 1 year ago

mikemhenry commented 1 year ago

Resolves #9

Testing locally, I ran into an error that I think is fixed by this PR https://github.com/aiqm/torchani/pull/596 so we may need to get a new release on conda-forge.

jchodera commented 1 year ago

@peastman : Would it be possible to update this and merge it so we can get CI working for this? I'm very uncomfortable releasing this without any kind of automated CI framework to ensure everything is still working.

peastman commented 1 year ago

What needs to be updated?

jchodera commented 1 year ago

@peastman : I think we need to

open a new PR within the repo so that GitHub Actions will run the new workflow file
update the conda test environment
add the badge to the README

mikemhenry commented 1 year ago

I will need write access in order to do that