OpenFreeEnergy / OpenFreeEnergy/openfe
decide testing best practice: dep package versions
@atravitz is already working on this.
Since Jul 27, 2026.
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- Python
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Description
this feedstock build test is failing because:
- a change was made in cinnabar v0.6.0 (ordering of the ligand names)
- openfe
mainnow builds with cinnabar 0.6.0 and has updated its tests accordingly - feedstock cron CI is still building based on the feedstock specs (i.e. pulling cinnabar 0.5.0)
This is a case we've run into before and I expect us to run into again, so I'd like to decide a standard.
Options include:
-
leave as-is, leaving this CI red until we release the next version of openfe.
I don't love this, as I'd like to have "green CI" be an expected achievable state for the main openfe repo.
-
move this test to openfe-canary, where we are okay with the CI being red as an indicator of the state of the ecosystem. In this case, a reminder that we will need to bump the feedstock dependency when releasing openfe on conda-forge next.
I'm okay with this, but we should put in our release checklist to refer to
openfe-canary -
update the feedstock build tests to use the dependencies we anticipate for the next release. In this case, we would bump the cinnabar version for feedstock tests to 0.6.0.
I don't like this as something to live in
openfe, but if there's a clean way to do it inopenfe-canary(maybe make a standing PR with dep updates on the feedstock side that it references?), I wouldn't mind it so much. But it sounds fragile to me.
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