search

COMCIFS / magnetic_dic

Development of the magnetic CIF dictionary
0 stars 4 forks source link

Analogous tags in symCIF/coreCIF #75

Open nautolycus opened 5 months ago

nautolycus commented 5 months ago

Many definitions give a list of "analogous" tags that play a similar role in non-magnetic dictionaries. many symmetry-related ones refer to symCIF, but there is not a DDLm symCIF dictionary. Many of the tags in the original DDL2 symCIF dictionary have been included in recent coreCIF updates - but not all. I've just created a Pull Request that changes the reference to symCIF where there is a current coreCIF entry. Should the others also be imported into coreCIF? The ones that don't seem to have a core equivalent are

_space_group.transform_Pp_abc _space_group.reference_setting

vaitkus commented 5 months ago

I am not sure if this will provide an actionable answer, but a similar issue has been raised in the coreCIF repository (see https://github.com/COMCIFS/cif_core/issues/461).

brantonc commented 5 months ago

Yes. These are in the symCIF dictionary.

From: nautolycus @.> Sent: Wednesday, March 13, 2024 11:28 AM To: COMCIFS/magnetic_dic @.> Cc: Subscribed @.***> Subject: [COMCIFS/magnetic_dic] Analogous tags in symCIF/coreCIF (Issue #75)

Many definitions give a list of "analogous" tags that play a similar role in non-magnetic dictionaries. many symmetry-related ones refer to symCIF, but there is not a DDLm symCIF dictionary. Many of the tags in the original DDL2 symCIF dictionary have been included in recent coreCIF updates - but not all. I've just created a Pull Request that changes the reference to symCIF where there is a current coreCIF entry. Should the others also be imported into coreCIF? The ones that don't seem to have a core equivalent are

_space_group.transform_Pp_abc _space_group.reference_setting

— Reply to this email directly, view it on GitHubhttps://github.com/COMCIFS/magnetic_dic/issues/75, or unsubscribehttps://github.com/notifications/unsubscribe-auth/ACZAIQTD2V34NTGBJFCZEQTYYCEAPAVCNFSM6AAAAABEUTHH72VHI2DSMVQWIX3LMV43ASLTON2WKOZSGE4DINJTHE4DIMY. You are receiving this because you are subscribed to this thread.Message ID: @.**@.>>

jamesrhester commented 5 months ago

I think the answer here is that there is a small "package of work" to bring the remaining symCIF orphans into coreCIF or multi-block CIF, after which these analogous tags can be described correctly.

nautolycus commented 5 months ago

Great. I notice #jamesrhester has now opened an issue on this https://github.com/COMCIFS/MultiBlock_Dictionary/issues/10 in the multiblock dictionary.