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Sequential fitting across multi-structure projects, with clearer peak-asymmetry settings#206

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AndrewSazonov merged 32 commits into
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sequential-fix
Jun 17, 2026
Merged

Sequential fitting across multi-structure projects, with clearer peak-asymmetry settings#206
AndrewSazonov merged 32 commits into
developfrom
sequential-fix

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Sequential fitting now supports projects built from more than one structure, so a temperature or composition series on a multi-phase model can be fit dataset-by-dataset in a single run.

The four constant-wavelength pseudo-Voigt "empirical asymmetry" settings have been renamed to asym_beba_a0, asym_beba_b0, asym_beba_a1, and asym_beba_b1 after the Bérar–Baldinozzi model they implement, so each value's role is explicit instead of an anonymous 1…4. Scripts and saved projects that used the old asym_empir_* names will need updating.

A new Y₂O₃ cross-engine verification page checks the anisotropic β-tensor ADP convention and the cylindrical absorption correction against a FullProf reference, and documents that the Bérar–Baldinozzi asymmetry is applied with different conventions in cryspy and FullProf, so those coefficients do not transfer one-to-one between the two programs.

Sequential-results plots now connect points in ascending order along the x axis.

Secondary scopes in this branch: documentation (Y₂O₃ verification page) and maintenance (parameter rename, plan/ADR cleanup).

@AndrewSazonov AndrewSazonov added the [scope] enhancement Adds/improves features (major.MINOR.patch) label Jun 17, 2026
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Codecov Report

❌ Patch coverage is 89.13043% with 5 lines in your changes missing coverage. Please review.
✅ Project coverage is 90.32%. Comparing base (97ef51b) to head (ec2795a).
⚠️ Report is 1 commits behind head on develop.

Files with missing lines Patch % Lines
src/easydiffraction/analysis/calculators/cryspy.py 0.00% 4 Missing ⚠️
...s/experiment/categories/background/line_segment.py 0.00% 1 Missing ⚠️
Additional details and impacted files

Impacted file tree graph

@@             Coverage Diff             @@
##           develop     #206      +/-   ##
===========================================
+ Coverage    90.30%   90.32%   +0.01%     
===========================================
  Files          283      283              
  Lines        24175    24181       +6     
  Branches      2834     2835       +1     
===========================================
+ Hits         21832    21842      +10     
+ Misses        1747     1743       -4     
  Partials       596      596              
Flag Coverage Δ
unittests 90.32% <89.13%> (+0.01%) ⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

Files with missing lines Coverage Δ
...rc/easydiffraction/analysis/calculators/crysfml.py 49.00% <ø> (ø)
src/easydiffraction/analysis/sequential.py 98.69% <100.00%> (ø)
.../datablocks/experiment/categories/peak/__init__.py 100.00% <ø> (ø)
...ction/datablocks/experiment/categories/peak/cwl.py 100.00% <100.00%> (ø)
...atablocks/experiment/categories/peak/cwl_mixins.py 91.20% <100.00%> (+4.39%) ⬆️
...n/datablocks/experiment/categories/peak/factory.py 80.43% <ø> (ø)
...asydiffraction/datablocks/experiment/item/enums.py 83.78% <100.00%> (ø)
src/easydiffraction/display/plotting.py 90.04% <100.00%> (+0.02%) ⬆️
...s/experiment/categories/background/line_segment.py 92.95% <0.00%> (ø)
src/easydiffraction/analysis/calculators/cryspy.py 50.16% <0.00%> (ø)
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@AndrewSazonov AndrewSazonov merged commit 62d5b52 into develop Jun 17, 2026
17 of 18 checks passed
@AndrewSazonov AndrewSazonov deleted the sequential-fix branch June 19, 2026 12:13
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