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Port from main branch#621

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jamesrhester merged 9 commits into
COMCIFS:rc-3.3.0from
jamesrhester:port-from-main-branch
Jun 29, 2026
Merged

Port from main branch#621
jamesrhester merged 9 commits into
COMCIFS:rc-3.3.0from
jamesrhester:port-from-main-branch

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Bringing in changes to the main branch that took place during review period.

rowlesmr and others added 9 commits June 29, 2026 15:09
(cherry picked from commit c96d8de)
_enumeration_set.state for _space_group.bravais_type didn't have any description.

Added _enumeration_set.detail values to _space_group.bravais_type as described in https://journals.iucr.org/a/issues/1985/03/00/a24271/a24271.pdf (de Wolff et al. (1985))

Removed _description_example.case and .detail as it was just explaining one of the enumeration states.

Didn't update dates, as I didn't change any of the definitions.

(cherry picked from commit 9a2bccb)
(cherry picked from commit c0fd886)
(cherry picked from commit 8e7c7c0)
This seems to be the intended capitalisation at least since 2015
(see https://www.crossref.org/blog/the-logo-has-landed/).

(cherry picked from commit 83bca7b)
The updated definition explicitly states that this data
item should record pure DOIs without the resolver part.

(cherry picked from commit 5615c1f)
- clearer distinction between the two types of contact author
    - `_audit_contact_author`, responsible for the dataset, i.e. the CIF file/dataset and its contents
    - `_publ_contact_author`, responsible for the publication, for example the manuscript the CIF file is associated with
- added missing data names `_audit_contact_author.id_ORCID` and `_audit_contact_author.id_iucr`
- changed instances of "data block" to "dataset" for audit_contact_author
- updated description for category `_publ_author` and data name `_publ_author.phone`

* Addressing review comments and failed checks

* fixed typo

* Fix typo

* Fix another typo

* Fix typo

---------

Co-authored-by: James Hester <jamesrhester@gmail.com>
Co-authored-by: Antanas Vaitkus <antanas.vaitkus90@gmail.com>
(cherry picked from commit ef92c32)
- explicitly mention _refine_ls.abs_structure_details to provide details on how the z-score value was calculated
- add links to references

Co-authored-by: James Hester <jamesrhester@gmail.com>
(cherry picked from commit e276ebf)
@jamesrhester jamesrhester merged commit 2e97b62 into COMCIFS:rc-3.3.0 Jun 29, 2026
3 checks passed
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4 participants