update deployment workflow

[orbeckst]

• fix automatic deployment PyPi workflow fails #153
• replaced MDAnalysis/pypi-deployment action with explicit steps (see also action fails with "the repo name must be lowercase error" pypi-deployment#11 for details on issues)
• include full tests of installed packages
• update trusted publishing for PyPi and TestPyPi

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 88.20%. Comparing base (dd8d17f) to head (80afbd2).
⚠️ Report is 7 commits behind head on master.

Additional details and impacted files

@@           Coverage Diff           @@
##           master     #154   +/-   ##
=======================================
  Coverage   88.20%   88.20%           
=======================================
  Files           5        5           
  Lines         814      814           
  Branches      107      107           
=======================================
  Hits          718      718           
  Misses         56       56           
  Partials       40       40           

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[orbeckst]

force pushed the 1.1.0a tag for testing deployment

[orbeckst]

Testing packaged version failed https://github.com/MDAnalysis/GridDataFormats/actions/runs/21233099346/job/61095392408

FAILED tests/test_mrc.py::test_mrcfile_volume_check - AssertionError: Regex pattern did not match.
  Expected regex: 'is not a volumetric density'
  Actual message: 'Wrong/missing data to set up Grid. Use Grid() or Grid(grid=<array>, edges=<list>) or Grid(grid=<array>, origin=(x0, y0, z0), delta=(dx, dy, dz)):\ngrid=/opt/hostedtoolcache/Python/3.14.2/x64/lib/python3.14/site-packages/gridData/tests/datafiles/ispg_0.mrc edges=None origin=None delta=None'

FAILED tests/test_mrc.py::test_mrcfile_volume_force - ValueError: Wrong/missing data to set up Grid. Use Grid() or Grid(grid=<array>, edges=<list>) or Grid(grid=<array>, origin=(x0, y0, z0), delta=(dx, dy, dz)):
grid=/opt/hostedtoolcache/Python/3.14.2/x64/lib/python3.14/site-packages/gridData/tests/datafiles/ispg_0.mrc edges=None origin=None delta=None

[orbeckst]

• TestPyPi upload succeeded
• local testing pip install -i https://test.pypi.org/simple/ GridDataFormats==1.1.0a0 : all passed

[orbeckst]

If anyone else merges: please do not squash but merge as separate commits. They all do different things and address different issues that came up.

[IAlibay]

I would specify a version here - otherwise you'll pick up the latest version (which you might not always be ready for).

[IAlibay]

lgtm thanks - sorry this is very much a super quick "during a meeting" review

[orbeckst]

Will do a bit more testing before merging.

[orbeckst]

Deployment Workflows correctly deploy to PyPi and TestPyPi and download for testing under ubuntu and macOS. However, at the moment they do not reliably test the installed version. I'll raise an issue for that but in the meantime move forward with merging.