Automated deployment to PyPI on release

[ianmkenney]

The package should automatically be uploaded to PyPI when a release is made.

[ianmkenney]

@IAlibay Could you take a look at the deploy.yaml workflow? I took it from mdaencore, which you made. If this does the job, then it should be straightforward to move to other MDAKits.

[codecov]

Codecov Report

Merging #3 (a01de02) into main (3267dee) will not change coverage.
The diff coverage is n/a.

Additional details and impacted files

[IAlibay]

@IAlibay Could you take a look at the deploy.yaml workflow? I took it from mdaencore, which you made. If this does the job, then it should be straightforward to move to other MDAKits.

By other MDAKit you mean "other Cython using kits" right? i.e. cibuildwheels isn't suitable for pure python kits

[IAlibay]

For pure python you should instead use the pypi-deployment action (I assume PSA is indeed pure python).

[ianmkenney]

I figured it wouldn't be the best reference for that reason, I'll just rewrite from scratch then! Thanks

[IAlibay]

I figured it wouldn't be the best reference for that reason, I'll just rewrite from scratch then! Thanks

Please don't rewrite from scratch and use the reusable action - it is there so we can align across all our repos

[IAlibay]

Essentially you want to just have this workflow file: https://github.com/MDAnalysis/mda-xdrlib/blob/main/.github/workflows/deploy.yaml

[orbeckst]

I assume we can't test if it works without merging? So we'll merge this and then do a 1.0.1 release?

The PyPi metadata doesn't have a link to a documentation page. Enable

PathSimAnalysis/pyproject.toml

Lines 42 to 44 in 3267dee

	# [project.urls]
	# source = "https://github.com/MDAnalysis/pathsimanalysis"
	# documentation = "https://pathsimanalysis.readthedocs.io"

for docs and source.

MDAnalysis is not the only dependency in

PathSimAnalysis/pyproject.toml

Line 21 in 3267dee

"MDAnalysis>=2.0.0",

— we also have

import numpy as np
from scipy import spatial, cluster
from scipy.spatial.distance import directed_hausdorff
import matplotlib

so they all need to be explicitly listed in pyproject.toml (important for PyPi!) and also in devtools/conda-envs/test_env.yaml.

[orbeckst]

This looks ok to me. Let's first see if MDAnalysis/waterdynamics#8 works, given that it's essentially implementing the same workflow. If any problems emerge there then we can fix them here, too.

Assuming all is fine, we can then do a 1.0.1 here.