ensure testing of built version after deployment

[orbeckst]

• fix testing in deployment workflow does not check for the correct version #158
• remember version that was built
• ensure that we download the built version from TestPyPi or PyPi
• built with AI assistance (cursor)

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 88.20%. Comparing base (b29c1f4) to head (329b18f).

Additional details and impacted files

@@           Coverage Diff           @@
##           master     #159   +/-   ##
=======================================
  Coverage   88.20%   88.20%           
=======================================
  Files           5        5           
  Lines         814      814           
  Branches      107      107           
=======================================
  Hits          718      718           
  Misses         56       56           
  Partials       40       40           

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

🚀 New features to boost your workflow:

• ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

[orbeckst]

Deployment workflow for testpypi worked correctly and pulled the 1.1.1rc0 version. Note that it was tagged as 1.1.1c but the whole workflow succeeded, despite the build-renaming of the version.

https://github.com/MDAnalysis/GridDataFormats/actions/runs/21269343790/job/61215929498

[orbeckst]

For PyPi I got an installation failure for the macos-latest: https://github.com/MDAnalysis/GridDataFormats/actions/runs/21269454572/job/61216293028

Install from PyPi

  python -m pip install --upgrade pip
  pip install "GridDataFormats[test]==1.1.1rc0"
  shell: /bin/bash -l {0}
  env:
    pythonLocation: /Users/runner/hostedtoolcache/Python/3.14.2/arm64
    PKG_CONFIG_PATH: /Users/runner/hostedtoolcache/Python/3.14.2/arm64/lib/pkgconfig
    Python_ROOT_DIR: /Users/runner/hostedtoolcache/Python/3.14.2/arm64
    Python2_ROOT_DIR: /Users/runner/hostedtoolcache/Python/3.14.2/arm64
    Python3_ROOT_DIR: /Users/runner/hostedtoolcache/Python/3.14.2/arm64
Requirement already satisfied: pip in /Library/Frameworks/Python.framework/Versions/3.14/lib/python3.14/site-packages (25.3)
ERROR: Ignored the following yanked versions: 1.0.0
ERROR: Could not find a version that satisfies the requirement GridDataFormats==1.1.1rc0 (from versions: 0.2.2, 0.2.3, 0.2.4, 0.2.5, 0.3.0, 0.3.1, 0.3.2, 0.3.3, 0.4.0, 0.4.1, 0.5.0, 0.6.0, 0.7.0, 1.0.1, 1.0.2, 1.1.0rc2, 1.1.0)
ERROR: No matching distribution found for GridDataFormats==1.1.1rc0
Error: Process completed with exit code 1.

The previous step succeeded and said that the version was on PyPi:

Wait for version to be available on PyPi

Available versions: ['0.4.1', '0.5.0', '0.6.0', '0.7.0', '1.0.0', '1.0.1', '1.0.2', '1.1.0', '1.1.0rc2', '1.1.1rc0']
✓ Version 1.1.1rc0 is available on PyPI
Version 1.1.1rc0 is now available on PyPI

Manual testing: the version exists https://pypi.org/project/GridDataFormats/1.1.1rc0/ and I can manually install (on macOS) with

$ pip install GridDataFormats[test]==1.1.1rc0

Successfully installed GridDataFormats-1.1.1rc0

Perhaps this indicates that there are still some race conditions or caching issues.

Not sure how to debug/test. Perhaps just check if it works with another release, to check that it's not a PyPi thing (vs TestPyPi).

[IAlibay]

Just a brief initial look - it feels like most of this should be doable directly as a python call.
Switchin between bash and python seems less efficient than having more os calls.

[orbeckst]

Yes, good point!

it’s probably also nicer to just write a Python script instead of inline code.