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Update VASP integration for aiida-vasp v5.0 compatibility #350

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giovannipizzi merged 6 commits into from
Dec 18, 2025
Merged

Update VASP integration for aiida-vasp v5.0 compatibility #350

giovannipizzi merged 6 commits into from
Dec 18, 2025
+396 −97

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@zhubonan
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@zhubonan zhubonan commented Dec 16, 2025

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

@zhubonan
Compatibility update with aiida-vasp
597e627
@zhubonan
Remove unnecessary DataFactory calls
a1b3c25 
The workchain has implemented automatic convertion to AiiDA data
types already.
@zhubonan
Fix compatibility
d017b55
@zhubonan
Update CI to test with python 3.9
92ce55f 
aiida-vasp support python >=3.10 only
giovannipizzi added a commit to giovannipizzi/aiida-fourstate that referenced this pull request Dec 16, 2025
@giovannipizzi
Adding support for VASP
b9deaee 
For now only an example with the ACWF, not yet the 4-state workflow.
Note: it needs aiidateam/aiida-common-workflows#350
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giovannipizzi commented Dec 16, 2025

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

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t-reents commented Dec 16, 2025

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!

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zhubonan commented Dec 16, 2025

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.

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zhubonan commented Dec 16, 2025 •
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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.

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t-reents commented Dec 16, 2025

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

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zhubonan commented Dec 18, 2025

@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.

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t-reents approved these changes Dec 18, 2025
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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!!

@giovannipizzi giovannipizzi merged commit dc3dbbe into aiidateam:master Dec 18, 2025
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@zhubonan @giovannipizzi @t-reents