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Tweak CI: Switch to Micromamba, pin to supported OpenFF Toolkit versions #232
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Grabbing the Espaloma model is flaky, i.e. 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:
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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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I will review this soon, I will also fix the required checks that don't run anymore |
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Thanks for doing this, it bugs me every time I touch the CI file (and others)
Let's just do that now
Let's do that now, but it won't be a required check to passing but can be a canary |
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Thanks! |
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Thanks so much @mattwthompson for picking up my slack on maintenance of this repository. |
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
.gitignorefile in this repo