Python 3.12 support

[JaGeo]

I am wondering if there is a chance for a Python 3.12 version.

[jameskermode]

Yup, we'd be happy to support this. Would you be willing to make a PR changing the wheel building script?
https://github.com/libAtoms/QUIP/blob/public/.github/workflows/build-wheels.yml

Once this works I'll be happy to tag a new release to PyPI.

[jameskermode]

Most likely just needs a version bump of cibuildwheel here

[ATM-Jahid]

@jameskermode Please check PR #649.

[JaGeo]

@jameskermode sorry that I did not react! I overlooked the mentions for some reason!

thanks @ATM-Jahid for working on this!

[jameskermode]

#649 is merged, but unfortunately the wheel builder doesn't run on PRs and I can now see it's failing, I think due to old manylinux containers not supporting Python 3.12 so we'll need to do a bit more work on this.

Logs: https://github.com/libAtoms/QUIP/actions/runs/9767786532/job/26963837065#step:5:283

[janosh]

just to note that materialsproject/atomate2#992 is currently failing CI due to a missing quippy-ase wheel for 3.12:

╰─▶ Because quippy-ase==0.9.14 has no wheels with a matching Python ABI tag
and atomate2[strict-forcefields]==0.0.1 depends on quippy-ase==0.9.14...

i'll go ahead and restrict it for now

"quippy-ase==0.9.14; python_version < '3.12'",

[jameskermode]

Noted, thanks. I don't think I will have the time to continue to update quippy for new Python releases, so restricting versions is the best thing to do for now. If anyone else would be willing to pick up from where @ATM-Jahid left off I'm sure it would be much appreciated.

[JaGeo]

Thanks @jameskermode. I will check if we can pick this up in the future. At least Python 3.12 support would be great.

[bernstei]

@jameskermode are you doing the updates manually, or can we have the github CI create them automatically for every python version that's available?

[jameskermode]

List is manual. But that's not the main problem, it's the version compatibilities discussed above which need real work to fix.

[ATM-Jahid]

Anyone trying to help with python 3.12 support should read this comment.