limit python to 3.11

[naik-aakash]

Summary

Currently, on python 3.12, atomate2 installation fails due to some of the dependencies of pymatgen not supporting 3.12 yet.
It seems better fix for now to strictly limit the python version in atomate2.

Open question

There is still issue with ase with pip install. Would It be okay to strictly revert to pip install git+https://gitlab.com/ase/ase.git ?

Currently even with strict install , using forcefields based workflows is not possible without installing ase main branch.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 76.51%. Comparing base (9f64381) to head (e207f3e).
Report is 1 commits behind head on main.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #768      +/-   ##
==========================================
- Coverage   76.64%   76.51%   -0.13%     
==========================================
  Files         114      114              
  Lines        8506     8506              
  Branches     1275     1275              
==========================================
- Hits         6519     6508      -11     
- Misses       1600     1612      +12     
+ Partials      387      386       -1     

see 1 file with indirect coverage changes

[janosh]

some of the dependencies of pymatgen not supporting 3.12 yet.

could you specify which ones? i'm not aware of this. unless there are some real blockers, i think now would be a good time to add official 3.12 support to pymatgen

Would It be okay to strictly revert to pip install git+https://gitlab.com/ase/ase.git

unfortunately, you can't release to pypi with urls in your package deps

[naik-aakash]

Hi @janosh , seems the issue is with spglib

Steps to reproduce

1. Create conda env with python 3.12
2. pip install atomate2

[janosh]

spglib officially supports 3.12. yours looks like a compilation error that you can maybe circumvent by installing a pre-compiled wheel rather than building yourself. you could also try installing with uv instead of pip. i'd be curious what happens there

[naik-aakash]

Hi @janosh ,yes it supports but I just tried with uv, I still get same error. And it is not just my system, this issue was also raised during our JOSS review for lobsterpy JaGeo/LobsterPy#221 and another user trying to use atomate2 forcefield based workflows, installation ended up failing with python 3.12 for exactly this reason.

Not sure what goes wrong. Maybe something specific to linux distros ? and for spglib developers to fix ?

[janosh]

just tried on macOS and worked:

. ~/.venv/py312/bin/activate
uv pip install -U spglib
python3.12 -c "import spglib; print(spglib.__version__)"
>>> 2.3.1

so looks like its linux specific

[JaGeo]

For testing, you could switch on the workflows on pymatgen for Python 3.12. We now had this issue in different contexts: atomate2 but also LobsterPy

[naik-aakash]

Closing this as the new pymatgen version with 3.12 support is released now.
#3685