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feat(librpa): export SOC magnetic symmetry metadata - #5

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AroundPeking wants to merge 2 commits into
pr-rpa-reader-v1from
pr-soc-magnetic-symmetry
Closed

AroundPeking wants to merge 2 commits into
pr-rpa-reader-v1from
pr-soc-magnetic-symmetry

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Summary

  • Export spatial and magnetic symmetry operations in stru_out.txt for LibRPA.
  • Preserve a common operation-table layout for ordinary space groups and magnetic groups.
  • For nspin = 4, export spin_symmetry <grey_group> 2 flags so LibRPA can reconstruct SOC spin rotations from spatial operations.
  • Add a compact SOC-plus-RPA producer regression and serializer unit coverage.
  • Document the SOC magnetic-symmetry export format.

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Agent Governance Check

Severity Rule Location Reason Suggested action Exception
warning Header dependency review source/source_lcao/module_ri/librpa_stru_symmetry.h:4 Header diff adds an include dependency. Confirm the declaration requires this include; prefer forward declarations where practical. allowed
warning Header dependency review source/source_lcao/module_ri/librpa_stru_symmetry.h:5 Header diff adds an include dependency. Confirm the declaration requires this include; prefer forward declarations where practical. allowed
warning Header dependency review source/source_lcao/module_ri/librpa_stru_symmetry.h:6 Header diff adds an include dependency. Confirm the declaration requires this include; prefer forward declarations where practical. allowed
warning Header dependency review source/source_lcao/module_ri/librpa_stru_symmetry.h:8 Header diff adds an include dependency. Confirm the declaration requires this include; prefer forward declarations where practical. allowed
warning Header dependency review source/source_lcao/module_ri/librpa_stru_symmetry.h:9 Header diff adds an include dependency. Confirm the declaration requires this include; prefer forward declarations where practical. allowed
warning Header dependency review source/source_lcao/module_ri/librpa_stru_symmetry.h:10 Header diff adds an include dependency. Confirm the declaration requires this include; prefer forward declarations where practical. allowed
warning Header dependency review source/source_lcao/module_ri/librpa_stru_symmetry.h:11 Header diff adds an include dependency. Confirm the declaration requires this include; prefer forward declarations where practical. allowed
warning Header dependency review source/source_lcao/module_ri/librpa_stru_symmetry.h:12 Header diff adds an include dependency. Confirm the declaration requires this include; prefer forward declarations where practical. allowed
warning Header dependency review source/source_lcao/module_ri/rpa_lri.hpp:27 Header diff adds an include dependency. Confirm the declaration requires this include; prefer forward declarations where practical. allowed
warning PR metadata completeness pull_request.body missing sections: Linked Issue, Unit Tests and/or Case Tests for my changes, What's changed? Fill the PR template with issue linkage, test evidence, and a concise change summary. allowed

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