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fix PD_AMORPHOUS keys#281

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jamesrhester merged 3 commits into
COMCIFS:masterfrom
rowlesmr:correct-amorphous-keys
Jun 15, 2026
Merged

fix PD_AMORPHOUS keys#281
jamesrhester merged 3 commits into
COMCIFS:masterfrom
rowlesmr:correct-amorphous-keys

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@rowlesmr

@rowlesmr rowlesmr commented May 18, 2026

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From COMCIFS/cif_core_multiblock#42 and #275

Insufficient information was recorded to correctly identify the linked PD_PEAK from the PD_AMORPHOUS information.

Added _pd_amorphous.diffractogram_id. Removed _pd_amorphous.phase_id, as an amorphous peak (or any peak) could belong to more than one phase.

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Semantic checks failed:

Those dates are in the future?

Dictionary check detected the following irregularities:
/github/workspace/cod-tools/scripts/cif_ddlm_dic_check: ./cif_pow.dic data_CIF_POW save_PD_BLOCK: WARNING, definition revision date is later than the dictionary revision date -- attribute '_definition.update' value should not exceed the '_dictionary.date' attribute value ('2026-06-08' vs. '2026-05-18').
/github/workspace/cod-tools/scripts/cif_ddlm_dic_check: ./cif_pow.dic data_CIF_POW save_PD_BLOCK_DIFFRACTOGRAM: WARNING, definition revision date is later than the dictionary revision date -- attribute '_definition.update' value should not exceed the '_dictionary.date' attribute value ('2026-06-08' vs. '2026-05-18').
/github/workspace/cod-tools/scripts/cif_ddlm_dic_check: ./cif_pow.dic data_CIF_POW save_PD_CALIB: WARNING, definition revision date is later than the dictionary revision date -- attribute '_definition.update' value should not exceed the '_dictionary.date' attribute value ('2026-06-08' vs. '2026-05-18').
/github/workspace/cod-tools/scripts/cif_ddlm_dic_check: ./cif_pow.dic data_CIF_POW save_PD_CALIB_OFFSET: WARNING, definition revision date is later than the dictionary revision date -- attribute '_definition.update' value should not exceed the '_dictionary.date' attribute value ('2026-06-08' vs. '2026-05-18').
/github/workspace/cod-tools/scripts/cif_ddlm_dic_check: ./cif_pow.dic data_CIF_POW save_PD_CALIB_STD: WARNING, definition revision date is later than the dictionary revision date -- attribute '_definition.update' value should not exceed the '_dictionary.date' attribute value ('2026-06-08' vs. '2026-05-18').
/github/workspace/cod-tools/scripts/cif_ddlm_dic_check: ./cif_pow.dic data_CIF_POW save_PD_MEAS_INFO_AUTHOR: WARNING, definition revision date is later than the dictionary revision date -- attribute '_definition.update' value should not exceed the '_dictionary.date' attribute value ('2026-06-08' vs. '2026-05-18').
/github/workspace/cod-tools/scripts/cif_ddlm_dic_check: ./cif_pow.dic data_CIF_POW save_PD_PHASE_BLOCK: WARNING, definition revision date is later than the dictionary revision date -- attribute '_definition.update' value should not exceed the '_dictionary.date' attribute value ('2026-06-08' vs. '2026-05-18').
/github/workspace/cod-tools/scripts/cif_ddlm_dic_check: ./cif_pow.dic data_CIF_POW save_PD_PROC_INFO_AUTHOR: WARNING, definition revision date is later than the dictionary revision date -- attribute '_definition.update' value should not exceed the '_dictionary.date' attribute value ('2026-06-08' vs. '2026-05-18').

@vaitkus

vaitkus commented May 18, 2026

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@rowlesmr I think it was I who decided to accidentally time travel in my last PR. Just ignore this for now, I will create a separate PR to fix it.

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No dramas :)

@vaitkus

vaitkus commented May 18, 2026

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@rowlesmr Should be fixed in master branch now.

rowlesmr added 2 commits May 18, 2026 21:07
From COMCIFS/cif_core_multiblock#42. Insufficient information was recorded to correctly identify the linked PD_PEAK from the PD_AMORPHOUS information.
@rowlesmr rowlesmr force-pushed the correct-amorphous-keys branch from 6ab75c0 to 77f20a9 Compare May 18, 2026 13:08
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CI failures are dictionary metadata-related.

Dictionary validation detected the following validation issues:
/github/workspace/cod-tools/scripts/ddlm_validate: ./cif_pow.dic data_CIF_POW: NOTE, data item '_dictionary_author.email' is recommended in the 'Dictionary' scope of the 'CIF_POW' frame.
/github/workspace/cod-tools/scripts/ddlm_validate: ./cif_pow.dic data_CIF_POW: NOTE, data item '_dictionary_author.id_orcid' is recommended in the 'Dictionary' scope of the 'CIF_POW' frame.
/github/workspace/cod-tools/scripts/ddlm_validate: ./cif_pow.dic data_CIF_POW: NOTE, data item '_dictionary_author.name' is recommended in the 'Dictionary' scope of the 'CIF_POW' frame.

@vaitkus

vaitkus commented May 18, 2026

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@rowlesmr This is a known issue, feel free to ignore it for now. :)

Add example data for pd_amorphous and peak details.
@rowlesmr rowlesmr requested a review from jamesrhester June 12, 2026 01:38
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Also, merging this will probably allow for #124 to be closed, as every category will (hopefully) have examples.

@jamesrhester jamesrhester merged commit 0e49f53 into COMCIFS:master Jun 15, 2026
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3 participants