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add CI #40

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add CI #40

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mikemhenry
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Resolves #9

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

@jchodera
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jchodera commented Feb 2, 2023

@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.

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peastman commented Feb 3, 2023

What needs to be updated?

@jchodera
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jchodera commented Feb 4, 2023

@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
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I will need write access in order to do that

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Set up continuous integration for openmm-ml
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