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@mattwthompson
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This might already be in a branch somewhere, but it should be easier to get through if it's a more atomic change. I noticed when working on something else that

  • It takes CI ~10 minutes to set up a conda environment
  • There is no .gitignore file in this repo

@mattwthompson
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Grabbing the Espaloma model is flaky, i.e.

ValueError(f'No espaloma model found at expected URL: {url}')
E                   ValueError: No espaloma model found at expected URL: https://github.com/choderalab/espaloma/releases/download/0.2.2/espaloma-0.2.2.pt

fails sometimes but not all of the time.

Otherwise, I think this is in a state that's suitable to be reviewed. There's plenty to do as follow-ups, much of which I intend to take responsibility for, but I'd strongly advocate for handling these tasks in subsequent PRs:

@mattwthompson mattwthompson marked this pull request as ready for review September 7, 2022 16:34
@mattwthompson mattwthompson changed the title Use micromamba for setting up conda environments in CI Tweak CI: Switch to Micromamba, pin to supported OpenFF Toolkit versions Sep 7, 2022
Add boilerplate `.gitignore` file

Do not pull from non-standard labels

Install instead of update

Try to figure out why if: {{ false }} still triggers

Syntax?

Tinker

Bring in (full) mamba

Bash thing everywhere

Bring down old toolkit

Do not present un-loadable ff14SB port as available

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@mikemhenry
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I will review this soon, I will also fix the required checks that don't run anymore

schedule:
- cron: "0 0 * * *"

defaults:
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Thanks for doing this, it bugs me every time I touch the CI file (and others)

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mikemhenry commented Sep 9, 2022

Drop Python 3.7

Let's just do that now

Kick the tires on Python 3.10 again

Let's do that now, but it won't be a required check to passing but can be a canary

@mattwthompson
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Thanks!

@mikemhenry mikemhenry enabled auto-merge (squash) September 9, 2022 16:14
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mikemhenry commented Sep 9, 2022

Thanks so much @mattwthompson for picking up my slack on maintenance of this repository.
If you are keeping track, +1 🍺 next time we meetup IRL.

@mikemhenry mikemhenry merged commit 140bc79 into main Sep 9, 2022
@mikemhenry mikemhenry deleted the micromamba branch September 9, 2022 17:29
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3 participants