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materialsproject / atomate2

atomate2 is a library of computational materials science workflows
https://materialsproject.github.io/atomate2/
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BUG: Reference to deprecated pymatgen.analysis.defects #965

Open benrich37 opened 2 weeks ago

benrich37 commented 2 weeks ago

Line 11 of common.schemas.defects.py imports from pymatgen.analysis.defects, which appears to have been deprecated from the latest version of pymatgen (see for explanation, lack of defects submodule, existence of outdated import1, existence of outdated import2 )

I do not use this module, but its functionality is tested in the vasp conftest and thus throws an error when running pytest on the whole repo. This could maybe be an easy fix by adding the new package as a dependency and by redirecting old imports (for context I am starting up on helping add a new workflow and am trying to make sure my environment is fully up to snuff before beginning on my test-checks)

JaGeo commented 2 weeks ago

Thank you for reporting this.

As a fast solution: If you install atomate2 with strict, there should be no error.

But I agree, this is an issue that should be addressed.

benrich37 commented 2 weeks ago

Thank you! I'm okay with its existence knowing that it's not just a problem on my end. I'm having trouble installing with strict to fix this issue (pip install -e '.[strict]' gives the error code pasted below) but that is a separate issue that is likely an issue on my end for a reason I don't understand yet (installing with either tests or dev seems to uninstall fireworks, phonopy, ase, torch, and abipy so my environment has those installed manually through pip at the moment)

ERROR: Could not find a version that satisfies the requirement quippy-ase==0.9.14; extra == "strict" (from atomate2[strict]) (from versions: none) ERROR: No matching distribution found for quippy-ase==0.9.14; extra == "strict"