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Add *_su items for refined parameters#29

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nautolycus merged 3 commits intoCOMCIFS:mainfrom
nautolycus:refined_sus
Feb 2, 2026
Merged

Add *_su items for refined parameters#29
nautolycus merged 3 commits intoCOMCIFS:mainfrom
nautolycus:refined_sus

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@nautolycus
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Some data items describe refined physical parameters (angles, distances etc.) that may legitimately have standard uncertainties

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/github/workspace/cod-tools/scripts/cif_ddlm_dic_check: ./cif_rstr.dic data_CIF_RESTR save_database_code.amcsd: WARNING, definition revision date is later than the dictionary revision date -- attribute '_definition.update' value should not exceed the '_dictionary.date' attribute value ('2026-02-02' vs. '2026-01-29').

Hmm - I wasn't expecting that: a (to me) unexpected consequence of the _import.get of the core dictionary? Do we consider this a feature or a bug? For now I've changed the update date in the PR as I anticipate more changes to the restraints dictionary will follow.

@nautolycus nautolycus merged commit bed6157 into COMCIFS:main Feb 2, 2026
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vaitkus commented Feb 2, 2026

/github/workspace/cod-tools/scripts/cif_ddlm_dic_check: ./cif_rstr.dic data_CIF_RESTR save_database_code.amcsd: WARNING, definition revision date is later than the dictionary revision date -- attribute '_definition.update' value should not exceed the '_dictionary.date' attribute value ('2026-02-02' vs. '2026-01-29').

Hmm - I wasn't expecting that: a (to me) unexpected consequence of the _import.get of the core dictionary? Do we consider this a feature or a bug? For now I've changed the update date in the PR as I anticipate more changes to the restraints dictionary will follow.

Changing the date seems like the right approach to me even if you did not plan further updates to the dictionary.

As for whether this is a bug or a feature, I am of the opinion that this is the latter. Since the import statements in dictionaries do not specify the version (or tag) of the imported dictionaries, the latest available (bleeding edge) dictionaries are loaded. As such, I view these messages as a sort of a soft warning: "the imported dictionary was modified since the last time you imported it, please confirm that all modifications are in line with your dictionary".

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2 participants