Choose more intuitive orientation of Bravais lattice in magnetic space group#610
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atztogo merged 2 commits intospglib:developfrom Oct 27, 2025
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## develop #610 +/- ##
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+ Coverage 74.48% 74.49% +0.01%
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Files 26 26
Lines 7888 7894 +6
Branches 1634 1637 +3
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+ Hits 5875 5881 +6
Misses 1534 1534
Partials 479 479
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lan496
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LGTM
Now I understand this PR's change keeps (tmat, origin_shift) in the normalizer of the MSG because ref_find_similar_bravais_lattice only tries operations in XSG or FSG or the MSG.
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Can we add a changelog entry? Can we also link where the user would see the difference likein |
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The Bravais lattice for a magnetic space group is chosen approximately randomly when symmetrically equivalent options exist. This can change the orientation of the input cell even if it is already standardized, which is non-intuitive. This PR addresses this issue by preserving the cell orientation when possible.