[WIP] Python 3.12 & 3.13 support

[bennybp]

Description

This PR makes the QCArchive packages 3.12 complient, and adds tests

Currently blocked by 3.12 support for geometric. See leeping/geomeTRIC#173 (see leeping/geomeTRIC#174 for progress)

Changelog description

Add support for python 3.12

Status

• Code base linted
• Ready to go

[mattwthompson]

It looks like the upstream compatibility fixes were merged and released but not yet in conda packages?

https://github.com/leeping/geomeTRIC/releases/tag/1.0.2

conda-forge/geometric-feedstock#16

[bennybp]

Yes. Also, torsiondrive is not 3.12 compatible: lpwgroup/torsiondrive#78

[mattwthompson]

Okay, I have the build issues fixed: conda-forge/geometric-feedstock#17

[mattwthompson]

The geomeTRIC 1.0.2 builds are online, I believe this is still blocked by a TorsionDrive release (and builds)

[bennybp]

Updated the title to include Python 3.13. I have talked to the torsiondrive/geometric folks (@hjnpark), and me and @Lnaden will work on anything holding back those releases.

The geometric release will need to be done for NEB support, but should otherwise be python 3.13 ready. Torsiondrive I think should work, but needs testing.

Torsiondrive seems to be using Travis still, so we can discuss moving that to GHA. No one is currently actively maintaining torsiondrive at the moment from what we can tell.