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Nexus: Fix spglib compatibility - #5429

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ye-luo merged 2 commits into
QMCPACK:developfrom
kayahans:bug/spglib_version
Apr 8, 2025
Merged

Nexus: Fix spglib compatibility#5429
ye-luo merged 2 commits into
QMCPACK:developfrom
kayahans:bug/spglib_version

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@kayahans

@kayahans kayahans commented Apr 8, 2025

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Starting with v2.5.0 SPGLIB returns using SpglibDataset type from get_symmetry_dataset function, rather than using native dictionary. Current PR does type checking to transfer that information to Nexus and preserves compatibility.

What type(s) of changes does this code introduce?

  • Bugfix

Does this introduce a breaking change?

  • No: All tests in nxs-test pass. I downgraded spglib to 2.4.0 and upgraded to 2.6.0 then ran the tests after each case.

What systems has this change been tested on?

Python 3.12.8

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'
  • No. Code added or changed in the PR has been clang-formatted
  • No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
  • No. Documentation has been added (if appropriate)

@kayahans kayahans changed the title nexus: Fix spglib compatibility Nexus: Fix spglib compatibility Apr 8, 2025

@prckent prckent left a comment

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FYI, with this fix I'll also update the spack package for py-spglib and try to get v2.6.0 installed and included in the nightly test configuration. EDIT: The spack package update looks to be non-trivial.

@ye-luo

ye-luo commented Apr 8, 2025

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Test this please

@ye-luo
ye-luo enabled auto-merge April 8, 2025 21:17
@ye-luo
ye-luo merged commit 7a80103 into QMCPACK:develop Apr 8, 2025
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3 participants