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Correct weighted R-factor calculations and document reliability metrics - #224

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AndrewSazonov merged 6 commits into
developfrom
reliability-factors-wr
Sep 14, 2026
Merged

AndrewSazonov merged 6 commits into
developfrom
reliability-factors-wr

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Use inverse-variance weights for wR calculations and document all reported reliability-factor equations. Add regression coverage for importing the ICSD ZrW₂O₈ CIF, including ionic atom symbols and cryspy conversion, and simplify the LaM₇O₃ tutorial sidebar label.

@AndrewSazonov AndrewSazonov added the [scope] bug Bug report or fix (major.minor.PATCH) label Sep 14, 2026
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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 90.39%. Comparing base (c4ae7e8) to head (5755d2d).

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@@             Coverage Diff             @@
##           develop     #224      +/-   ##
===========================================
- Coverage    90.40%   90.39%   -0.01%     
===========================================
  Files          284      284              
  Lines        24792    24789       -3     
  Branches      2910     2909       -1     
===========================================
- Hits         22412    22409       -3     
  Misses        1754     1754              
  Partials       626      626              
Flag Coverage Δ
unittests 90.39% <100.00%> (-0.01%) ⬇️

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Files with missing lines Coverage Δ
src/easydiffraction/analysis/analysis.py 93.63% <100.00%> (-0.02%) ⬇️
...rc/easydiffraction/analysis/fit_helpers/metrics.py 92.98% <100.00%> (+0.12%) ⬆️
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@AndrewSazonov
AndrewSazonov merged commit c448b70 into develop Sep 14, 2026
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