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Adapt pymatgen.symmetry.analyzer to new spglib (>=2.5.0) output data format #3922

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kaueltzen opened this issue Jul 16, 2024 · 2 comments · Fixed by #3923
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Adapt pymatgen.symmetry.analyzer to new spglib (>=2.5.0) output data format #3922

kaueltzen opened this issue Jul 16, 2024 · 2 comments · Fixed by #3923
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enhancement A new feature or improvement to an existing one

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@kaueltzen
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Feature Requested

The recent spglib release v2.5.0 changed the output data types from dict to new classes like SpglibDataset.
https://spglib.readthedocs.io/en/stable/releases.html#v2-5-0-9-jul-2024

The dict-like interface is planned to be removed, so it will be necessary to adapt the pymatgen interface in the near future.

Proposed Solution

For now, modifiying the version of spglib to <2.5.0 in pyproject.toml might be best - @DanielYang59 already confirmed that this fixes the failing test_get_crystal_system in tests/symmetry/test_analyzer.py (#3859 (comment)), so that test can be re-included @shyuep

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@kaueltzen kaueltzen added the enhancement A new feature or improvement to an existing one label Jul 16, 2024
@DanielYang59
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I'm happy to implement this change :)

@JaGeo
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JaGeo commented Jul 16, 2024

Thanks @DanielYang59 !! 😀

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Labels
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3 participants