update deployment workflow

[orbeckst]

• fix automatic deployment PyPi workflow fails #153
• replaced MDAnalysis/pypi-deployment action with explicit steps (see also increase pypa pypi-publish action version to use latest twine 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 (d38bbd8).

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]

I would merge this test with the one below - most of the steps are reused, for the most part you're doubling up on wait time just building deps.

[IAlibay]

use 1.13?

[IAlibay]

Suggested change

	uses: pypa/gh-action-pypi-publish@v1.12.4
	uses: pypa/gh-action-pypi-publish@v1.13.0

?

[IAlibay]

probably would be a good idea to have this span both ubuntu and macos latest.