Detect Wyckoff positions automatically from coordinates#189
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AndrewSazonov
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Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## develop #189 +/- ##
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+ Coverage 85.99% 86.09% +0.09%
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Files 258 262 +4
Lines 21764 22044 +280
Branches 2534 2570 +36
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+ Hits 18717 18979 +262
- Misses 2089 2102 +13
- Partials 958 963 +5
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When you build or load a crystal structure, EasyDiffraction now determines each atom site's Wyckoff letter and multiplicity automatically from its coordinates and space group, so you no longer have to enter them by hand. The full space-group Wyckoff table is also exposed as a read-only derived category — letter, multiplicity, site symmetry, and coordinates — and the detected multiplicity is used consistently across calculators and reports.
Existing projects and CIF files keep any Wyckoff letters you supplied, and structures whose space group is outside the bundled table still preserve their stored letters safely.
The branch also includes the completed space-group reference database (all 230 groups, with canonical Wyckoff coordinate templates) that this detection builds on.