OpenFreeEnergy / OpenFreeEnergy/openfe

decide testing best practice: dep package versions

Open
#2,016 1 comment 0 reactions 1 assignee View on GitHub

@atravitz is already working on this.

Since Jul 27, 2026.

Dominant language
Python
Stars
331
Forks
56
Avg merge
3d 9h
Merged PRs (30d)
13

Description

this feedstock build test is failing because:

  • a change was made in cinnabar v0.6.0 (ordering of the ligand names)
  • openfe main now 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:

  1. 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.

  2. 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

  3. 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 in openfe-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.

Contributor guide

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Assessment

This issue has not been assessed yet.

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.