ci: update condalock ci

[atravitz]

we're seeing the following error message in our runners:

https://github.com/OpenFreeEnergy/openfe/actions/runs/28533414925/job/84588529819

conda lock --with-cuda 11.8 -f environment-to-lock.yaml --lockfile openfe-conda-lock.yml 
usage: conda [-h] [-v] [--no-plugins] [-V] COMMAND ...
conda: error: argument COMMAND: invalid choice: 'lock' (choose from activate, check, clean, commands, compare, config, content-trust, create, deactivate, doctor, env, export, info, init, install, list, menuinst, notices, package, remove, rename, repoquery, run, search, token, tos, uninstall, update, upgrade)

LLM / AI generated code disclosure

LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution: no
If yes, please provide details here:

Checklist

• All new code is appropriately documented (user-facing code must have complete docstrings).
• Added a news entry, or the changes are not user-facing.
• Ran pre-commit: you can run pre-commit locally or comment on this PR with pre-commit.ci autofix.
• Filled in the AI generated code disclosure.

Manual Tests: these are slow so don't need to be run every commit, only before merging and when relevant changes are made (generally at reviewer-discretion).

• GPU integration tests
• example notebook testing
• packaging tests: run this for any large feature PRs or PRs that add test data.

Developers certificate of origin

• I certify that this contribution is covered by the MIT License here and the Developer Certificate of Origin at https://developercertificate.org/.

[atravitz]

addresses node20 deprecation

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 90.61%. Comparing base (97bef39) to head (6d7555c).

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #2060      +/-   ##
==========================================
- Coverage   95.01%   90.61%   -4.40%     
==========================================
  Files         212      212              
  Lines       20572    20572              
==========================================
- Hits        19546    18642     -904     
- Misses       1026     1930     +904     

Flag	Coverage Δ
fast-tests	90.61% <ø> (?)
slow-tests	?

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[atravitz]

it works! https://github.com/OpenFreeEnergy/openfe/actions/runs/28533965187

now reverting some of the pins that I don't think were actually needed and retesting here: https://github.com/OpenFreeEnergy/openfe/actions/runs/28538206077

[atravitz]

addresses node20 deprecation

[atravitz]

addresses node20 deprecation

[atravitz]

not sure why this was breaking now, but this seems to resolve it.

[atravitz]

final test happening here: https://github.com/OpenFreeEnergy/openfe/actions/runs/28540829271

[github-actions]

No API break detected ✅

View workflow run

Griffe output

$ griffe check "openfe" -s src --no-inspection --no-color --verbose -a origin/main

$ griffe check "openfecli" -s src --no-inspection --no-color --verbose -a origin/main