Update VASP integration for aiida-vasp v5.0 compatibility

[zhubonan]

Summary

This PR updates the VASP workflow integration to be compatible with aiida-vasp v5.0, which introduced breaking API changes. The changes ensure that the common VASP relaxation workflows continue to work with the latest version of the aiida-vasp plugin.

Key Changes

• Dependency update: Bump aiida-vasp from ~3.1 to ~5.0 in pyproject.toml
• Builder API migration: Update to new namespaced builder structure (builder.vasp.* instead of top-level attributes)
• Simplified input creation: Remove unnecessary DataFactory() calls - aiida-vasp v5.0 accepts native Python types
• Parser settings modernization: Update parser configuration to match new aiida-vasp API format
• Output access updates: Adapt to new output namespace structure (outputs.relax.structure vs outputs.relax__structure)
• Potential mapping enhancement: Reformat YAML for readability and add Materials Project PBE pseudopotential mapping (RECOMMENDED_MP_PBE)

Files Modified

• pyproject.toml: Update aiida-vasp version requirement
• generator.py: Migrate to v5.0 builder API and parser settings
• workchain.py: Update output extraction from new namespace structure
• potential_mapping.yml: Reformat for readability and add Materials Project PBE mapping

[giovannipizzi]

Thanks @zhubonan!
For me it works! Not sure why tests fail. When @t-reents you have time, could you check and merge?

[t-reents]

Thanks @zhubonan !

It seems that tests are failing because the pseudo potentials are note available? Since I'm not familiar with aiida-vasp, I'm not sure why this happening now and not before. Would be great if you could have a look. I'll do a review afterwards, hopefully very soon. Thanks!

[zhubonan]

Ah I see. I added a validator for the pseudopotential family for their existence. That is causing the error as the family does not exists when builder.vasp.potential_family is assigned.

[zhubonan]

BTW Can we bump the minimum python version required by aiida-common-workflows to 3.10? (or just for for CI) aiida-vasp only works with 3.10+ now.

[t-reents]

Yes, I think that's fine, it's anyway EOL.

[zhubonan]

@t-reents The tests are fixed now. Please have a check. Also, it seems that GitHub's PR check needs the 3.9 test which does not run anymore, so it show I1 pending check.

[t-reents]

Thanks @zhubonan !

I had a look at the code and everything seems fine, and @giovannipizzi also tested it so good to go from my side. Thanks for fixing the tests. The 3.9 is of course pending since we removed it.
Thank you!!