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update Python and workflows#82

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orbeckst merged 3 commits intomasterfrom
update-python-and-gh
Apr 3, 2026
Merged

update Python and workflows#82
orbeckst merged 3 commits intomasterfrom
update-python-and-gh

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@orbeckst orbeckst commented Mar 31, 2026

  • NEP: removed 3.9, 3.10, added 3.13, 3.14
  • update workflows
    • actions versions updated
    • improved automatic deployment
  • fix update package metadata #83

@orbeckst orbeckst force-pushed the update-python-and-gh branch 2 times, most recently from 525ddae to daeee5c Compare April 2, 2026 19:54
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codecov bot commented Apr 2, 2026

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 55.21%. Comparing base (2972714) to head (0d8c4d6).
⚠️ Report is 4 commits behind head on master.

Additional details and impacted files
@@           Coverage Diff           @@
##           master      #82   +/-   ##
=======================================
  Coverage   55.21%   55.21%           
=======================================
  Files          12       12           
  Lines         364      364           
  Branches       51       46    -5     
=======================================
  Hits          201      201           
  Misses        160      160           
  Partials        3        3           

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orbeckst added 3 commits April 2, 2026 18:12
- NEP: removed 3.9, 3.10, added 3.13, 3.14
- update actions versions
- updated deployment workflow
  - based on gridData
  - removed MDAnalysis deployment action
  - use trusted publishing (as before)
- bump python to 3.14 for workflow steps
- do not run online tests for deployment workflow
- renamed deploy.yaml -> deploy.yml and setup trusted publishers
- improved debugging
  - verbose output for testpypi deployment to aid debugging
  - allow testpypi deployment to pass when file already uploaded (testing only)
- fix #83
- update metadata
  - use SPDX identifiers for license (and include license files, requires
    setuptools >= 77.0.0 instead of 40ish)
  - fixed classifier meta data for OS Windows (stray space): this failed PyPi upload
  - replace deprecated codes.open() with open()
- include tests in package; define the pytest "online" tag also in conftest.py
  so that `pytest --pyargs MDAnalysisTests` runs without warnings about undefined
  "online" marker
- avoid warning about MDAnalysis.descr package: include as data (include by looking
  for namespace packages as recommended in https://setuptools.pypa.io/en/latest/userguide/datafiles.html#subdirectory-for-data-files)
- ensure that no stray files (eg __pycache__) from built project are included in package
- pass version number from build to installing from pypi
- new action/wait-for-pypi-version that waits until the correct package is on pypi or
  testpypi so that we can download and test properly
- testing after pypi deployment fix
  - ensure that testing does not see the checked out sources because then it will
    be missing authors.py and fail the author test
  - check out repo for the wait-for-pypi action under source
- based on Becksteinlab/multibind/.github/workflows (MIT license)
@orbeckst orbeckst force-pushed the update-python-and-gh branch from b3997d2 to 0d8c4d6 Compare April 3, 2026 01:15
@orbeckst orbeckst self-assigned this Apr 3, 2026
@orbeckst orbeckst merged commit a91b314 into master Apr 3, 2026
25 checks passed
@orbeckst orbeckst deleted the update-python-and-gh branch April 3, 2026 01:24
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update package metadata

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