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Carry across selected updates from development branch - #640

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jamesrhester merged 7 commits into
COMCIFS:rc-3.3.0from
jamesrhester:update_rc330
Aug 5, 2026
Merged

Carry across selected updates from development branch#640
jamesrhester merged 7 commits into
COMCIFS:rc-3.3.0from
jamesrhester:update_rc330

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@jamesrhester

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The missing symCIF data names should be present in the next release. _diffrn.crystal_id and _expt_crystal.id are defined in the multi-block dictionary.

No need for review as these changes have passed review in the main branch already.

rowlesmr and others added 7 commits August 5, 2026 14:41
Added _space_group.reference_setting, _space_group.transform_Pp_abc and
_space_group.transform_Qq_xyz
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Co-authored-by: Antanas Vaitkus <antanas.vaitkus90@gmail.com>
(cherry picked from commit f559391)
The atom type symbol contains a charge, not an oxidation state.

(cherry picked from commit 7e71113)
(cherry picked from commit 2efc4f9)
_exptl_crystal.id as a key data name of a Set category
is defined in the multiblock dictionary.

(cherry picked from commit d2cf28c)
(cherry picked from commit 9b5d500)
@jamesrhester
jamesrhester merged commit 11fbde3 into COMCIFS:rc-3.3.0 Aug 5, 2026
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@jamesrhester
jamesrhester deleted the update_rc330 branch August 5, 2026 05:07
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3 participants