Try 3.12.0-rc1

[IAlibay]

Fixes #

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📚 Documentation preview 📚: https://mdanalysis--4265.org.readthedocs.build/en/4265/

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Codecov Report

Patch and project coverage have no change.

Comparison is base (427f1a7) 93.40% compared to head (22d50fe) 93.40%.

Additional details and impacted files

@@            Coverage Diff             @@
##           develop    #4265     +/-   ##
==========================================
  Coverage    93.40%   93.40%             
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  Files          170      184     +14     
  Lines        22257    23365   +1108     
  Branches      4071     4071             
==========================================
+ Hits         20790    21825   +1035     
- Misses         951     1024     +73     
  Partials       516      516             

see 14 files with indirect coverage changes

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[IAlibay]

Ok we're blocked by NumPy funnily enough, they have a pin on a too old version of setuptools for 1.25.2 (it's a weird world).

[tylerjereddy]

Ok we're blocked by NumPy funnily enough, they have a pin on a too old version of setuptools for 1.25.2 (it's a weird world).

That doesn't sound right, the first NumPy version to support Python 3.12.0rc1 is the beta release 1.26.0b1 I used to build SciPy wheels, which should drop setuptools for meson.

Two tricky things to consider that should help out:

1. 3.12 won't pickup the release candidate in pyproject.toml logic so you'll need: NumPy does not install on Python 3.12.0b1 numpy/numpy#23808 (comment)
2. You may also need PIP_PRE per: NumPy does not install on Python 3.12.0b1 numpy/numpy#23808 (comment)

Anyway, hope that helps, but NumPy shouldn't be holding you back, should just be a matter of the tweaks mentioned there.

[tylerjereddy]

That's what I did for example: https://github.com/scipy/scipy/blob/maintenance/1.11.x/pyproject.toml#L50

(actually I'm not sure I should have hard pinned like that, but anyway it worked)

[tylerjereddy]

And PIP_PRE is set here: https://github.com/scipy/scipy/blob/maintenance/1.11.x/.github/workflows/wheels.yml#L136

(using that extra index shouldn't be needed anymore though I don't think since the NumPy beta is on PyPI)

[IAlibay]

Thanks @tylerjereddy that's super useful info!

I think here I was mostly looking to see "what bits of upstream are we waiting on for py3.12", rather than adding actual shims to get py3.12 to work.

What I might do is stick the py3.12rc under the nightly wheels cron checks (which turns off build isolation) and see if it works there. If so, we can revisit adding it to normal CI checks when numpy 1.26 comes out.

Edit: nevermind, the nightly wheels cron checks are a full dependency check, there's no way that would work, not with rdkit and openmm in that list.

[IAlibay]

Cycling for CI now that 1.26 is out.

[IAlibay]

Ok there's a lot of issues to digest and deal with, Py312 is going to be interesting...

[tylerjereddy]

If there is anything upstream that causes friction feel free to ping me to look at it.

[IAlibay]

If there is anything upstream that causes friction feel free to ping me to look at it.

Thanks @tylerjereddy - I think for the most part we're only just struggling with some cpython changes that are catching out a few things, primarily pickle.