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Align IUCr CIF tags and report export#184

Merged

AndrewSazonov merged 36 commits into

developeasyscience/diffraction-lib:developfrom

iucr-cif-tag-alignmenteasyscience/diffraction-lib:iucr-cif-tag-alignmentCopy head branch name to clipboard

May 26, 2026

Conversation Commits36 (36)Checks Files changed

Merged

Align IUCr CIF tags and report export#184
AndrewSazonov merged 36 commits into
developfrom
iucr-cif-tag-alignment

Commits

Commits on May 26, 2026

Add IUCr CIF tag alignment plan
AndrewSazonov
committed
Add iucr_name to CifHandler
AndrewSazonov
committed
Adopt IUCr casing for atom_site and space_group CIF tags
AndrewSazonov
committed
Emit one ADP family per atom_site row on save
AndrewSazonov
committed
Add IUCr-canonical fit_result fields to LeastSquaresFitResult
AndrewSazonov
committed
Amend analysis-cif-fit-state ADR for new fit_result fields
AndrewSazonov
committed
Amend minimizer-input-output-split ADR examples
AndrewSazonov
committed
Set iucr_name on project-extension descriptors
AndrewSazonov
committed
Replace project.summary with project.report facade
AndrewSazonov
committed
Amend project-facade-and-persistence ADR for project.report
AndrewSazonov
committed
Amend help-discoverability ADR for project.report
AndrewSazonov
committed
Add IUCr CIF writer with data_global block
AndrewSazonov
committed
Emit single-crystal blocks in IUCr CIF writer
AndrewSazonov
committed
Emit powder Rietveld blocks in IUCr CIF writer
AndrewSazonov
committed
Add IUCr category transformers for restructured emissions
AndrewSazonov
committed
Wire report=True kwarg on Project.save
AndrewSazonov
committed
Add Report.check() validation via gemmi
AndrewSazonov
committed
Update docs and tutorials for project.report rename
AndrewSazonov
committed
Promote IUCr CIF tag alignment ADR to accepted
AndrewSazonov
committed
Reach Phase 1 review gate
AndrewSazonov
committed
Use iucr_name metadata in IUCr export
AndrewSazonov
committed
Implement IUCr extinction mapping
AndrewSazonov
committed
Document mixed ADP CIF loop emission
AndrewSazonov
committed
Emit monochromatic wavelength as IUCr items
AndrewSazonov
committed
Serialize only applicable LSQ fit-result fields
AndrewSazonov
committed
Save project in tutorial example
AndrewSazonov
committed
Document applicable LSQ fit-result serialization
AndrewSazonov
committed
Add Phase 2 coverage for IUCr report export
AndrewSazonov
committed
Apply Phase 2 docstring formatting
AndrewSazonov
committed
Fix Phase 2 formatting and lint issues
AndrewSazonov
committed
Update ADP and report tests for IUCr checks
AndrewSazonov
committed
Fix Report check docstring
AndrewSazonov
committed
Fix IUCr writer switchable descriptor export
AndrewSazonov
committed
Mark IUCr tutorial verification complete
AndrewSazonov
committed
Regenerate tutorial notebook for saved project
AndrewSazonov
committed
Update IUCr plan ADR references
AndrewSazonov
committed

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