Bug fix: change CifWriter to save only the element symbol, and not the entire species string #3071
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Change the atom site type symbol, such that the element symbol is saved instead of the full species string (which includes site properties)
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@kamronald does this still handle species with oxidation state correctly? |
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@mkhorton good point, I just checked and it does not handle them properly, I'll fix that |
atom_site_type_symbol now saves the element and oxidation state, without the other site properties
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@mkhorton oxidation states are now properly saved |
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Thanks @kamronald! 👍 IIUC @mkhorton in #3065 (comment), he's suggesting we continue saving scalar magmoms to regular CIF using the local data name Also, would be great if you could refactor your repro #3065 (comment) into a new test case. |
janosh
added
needs testing
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## master #3071 +/- ##
==========================================
- Coverage 74.65% 74.09% -0.57%
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Files 230 230
Lines 69377 69382 +5
Branches 16154 16154
==========================================
- Hits 51796 51410 -386
- Misses 14513 14937 +424
+ Partials 3068 3035 -33
☔ View full report in Codecov by Sentry. |
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Change the "atom site type symbol", such that the element symbol is saved instead of the full species string (which includes site properties). This fixes Issue #3065, allowing for accurate writing of structures containing species properties to CIF and MCIF files.
Summary
Major updates:
Change the "atom site type symbol", such that the element symbol is saved instead of the full species string (which includes site properties).
Todos
Checklist
Ensure:
ruff.mypy.