Updates to support numpy 2

[gelzinyte]

Hi!

I'd like to lift the hard numpy<2 cap, so that Workflow can be used with numpy2-only packages (e.g., fhi-vibes).

Small updates:

• Three calls switched to use numpy-2 syntax
• Changed project dependencies
• Switched the GFN2-xTB backend from the xtb-python package (legacy; restricts to numpy<2) to tblite

Once this PR is merged, would it also be possible to issue a new PyPi release?

[bernstei]

Sounds good. We just updated to numpy 2 internally here as well. I'll review ASAP, but I'm not the one who owns the pypi. We can check the github automated actions - I suspect that if we tag with a new version it'll update on pypi automatically.

[hheenen]

I own the pypi - but I do believe it should just be automatic if you tag the new version. I'll follow here if there are problems.

[bernstei]

Looks good to me

[bernstei]

Looks like tests are failing, maybe on some ASE update changes? @gelzinyte can you fix those, or should I?

[bernstei]

We should also think about ASE compatibility more generally. For example, MaxwellBoltzmannDistribution first switched from communicator to comm, and is now deprecated.

[gelzinyte]

If ASE changes internally, not sure what we can do apart from updating compatibility as CI fails? We could guard the newest releases from messing up people's installs by setting an upper ASE version limit and bumping it manually once ASE-latest CI is green, for example

I have fixed a couple of other bugs I missed, but there also seems to be an issue with quip wheels. Let's see if those can be fixed directly here.