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add _atom_sites*.structure_id#57

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jamesrhester merged 5 commits into
COMCIFS:mainfrom
rowlesmr:atom_sites-structure-key
Jun 17, 2026
Merged

add _atom_sites*.structure_id#57
jamesrhester merged 5 commits into
COMCIFS:mainfrom
rowlesmr:atom_sites-structure-key

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@rowlesmr

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Will close #56

ATOM_SITES, ATOM_SITES_CARTN_TRANSFORM, and ATOM_SITES_FRACT_TRANSFORM now have a linked key to _structure.id

They are currently keyless Set categories, with a common theme in their descriptions of

describe ________ to/of all atom sites in a crystal structure

which says "give me a structure id".

@jamesrhester
jamesrhester merged commit fa26ebc into COMCIFS:main Jun 17, 2026
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@rowlesmr
rowlesmr deleted the atom_sites-structure-key branch June 17, 2026 07:35
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ATOM_SITES_* should have structure_id?

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