[hannahbaumann]

Dependent on this PR: OpenFreeEnergy/ExampleNotebooks#345

Description

LLM / AI generated code disclosure

LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution:

• No
• Yes: [If yes, please provide details here]

Checklist

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

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/.

[jthorton]

LGTM!