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Maintenance cleanup#51

Merged
timbernat merged 8 commits intomainfrom
cleanup
Dec 3, 2025
Merged

Maintenance cleanup#51
timbernat merged 8 commits intomainfrom
cleanup

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@timbernat
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@timbernat timbernat commented Nov 12, 2025

Description

Improve automated testing and deployment, while cleaning up some minor cosmetic defects

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Add polythiophene helix image as logo asset to docs
  • Fix malformatted OpenFF link in installation instructions
    • Rebuild docs to verify fix is reflected before merging
  • Incorporate nbval notebook testing automation
    • Write series-specific and master nbval scripts
    • Add Exception/Skip etc. directives where applicatble to examples
    • Include nbval in test-env.yml reqs
    • Add clause to CI.yaml to run notebooks tests after local unit tests run
    • Configure notebook tests to bubble up failure thru CI runs
    • Configure OpenMM runs more intelligently to prevent CI runs from taking too long
  • CI Updates
    • Create action for automated GH deployment to PyPI on new release
    • Update Codecov report + token in CI action

Status

  • Pass new CI tests
  • Ready to go

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@timbernat timbernat merged commit b4a1b1f into main Dec 3, 2025
4 of 8 checks passed
@timbernat timbernat deleted the cleanup branch December 3, 2025 03:50
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2 participants