Migrating MALA to Python 3.13 (and generally newer packages)

[RandomDefaultUser]

MALA has so far only been tested up to Python 3.10. I would like to extend that range, and in the process fix #559.

Steps:

• Install MALA into a (local) python3.13 environment (this results in recent torch, numpy, etc. versions)
• Get LAMMPS to work there
• Get the TEM to work there (Problem building QE (total energy module) #559 , currently fighting with the distutils to meson migration)
• Test and fix potential issues (all works except for the TEM)
• Update versions in CI
• Test backwards compatability to 3.10.x

Fixes #615.

[elcorto]

@RandomDefaultUser I have a branch based off your migrate_to_p13 in a fork of mine, which works around an f2py bug (as described in numpy/numpy#28902), will let us move to numpy 2.x and fixes #559. Since this PR is from your fork into upstream develop, how should we proceed?

[RandomDefaultUser]

Can you do a PR from your branch to mine?
Elsewise, I could change the branch to mala-project:migrate_to_p13 and then you could do a PR?

[elcorto]

Can you do a PR from your branch to mine? Elsewise, I could change the branch to mala-project:migrate_to_p13 and then you could do a PR?

I can PR from my version of that branch into yours, oh my :) RandomDefaultUser#8