Release/v1.12.0

[atravitz]

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.

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: https://github.com/OpenFreeEnergy/openfe/actions/runs/28396368499
• 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]

feedstock release prep (expected to fail since we have ecosystem version bumps to do): https://github.com/OpenFreeEnergy/openfe/actions/workflows/release-prep-feedstock.yaml

example notebooks release prep: https://github.com/OpenFreeEnergy/openfe/actions/runs/28391748085

[atravitz]

changelog rendered:

[IAlibay]

Couple of small suggested changes, otherwise lgtm

[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