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Save tutorial projects consistently and verify their fit results#191

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tutorial-project-outputs
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Save tutorial projects consistently and verify their fit results#191
AndrewSazonov wants to merge 36 commits into
developfrom
tutorial-project-outputs

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Every tutorial now saves its project to a predictable projects/ed_<N>_<name> directory, so running the tutorials — as scripts or as notebooks — leaves a complete, consistently named set of results on disk.

A new check parses each saved analysis.cif and compares the goodness-of-fit (reduced χ² and R-factors) and a few key refined parameters against committed reference values, so an accidental change in a tutorial or in the underlying calculations is caught automatically. The Bayesian (MCMC) tutorials are now seeded so their results are reproducible, and the tutorial CI runs these checks after both the script and notebook runs.

@AndrewSazonov AndrewSazonov added the [scope] maintenance Code/tooling cleanup, no feature or bugfix (major.minor.PATCH) label Jun 3, 2026
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codecov Bot commented Jun 3, 2026

Codecov Report

❌ Patch coverage is 86.36364% with 3 lines in your changes missing coverage. Please review.
✅ Project coverage is 80.18%. Comparing base (4d9e315) to head (2929b2e).
⚠️ Report is 1 commits behind head on develop.

Files with missing lines Patch % Lines
src/easydiffraction/core/variable.py 66.66% 0 Missing and 2 partials ⚠️
src/easydiffraction/display/plotters/plotly.py 75.00% 0 Missing and 1 partial ⚠️

❗ There is a different number of reports uploaded between BASE (4d9e315) and HEAD (2929b2e). Click for more details.

HEAD has 1 upload less than BASE
Flag BASE (4d9e315) HEAD (2929b2e)
integration 1 0
Additional details and impacted files

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@@             Coverage Diff             @@
##           develop     #191      +/-   ##
===========================================
- Coverage    86.08%   80.18%   -5.91%     
===========================================
  Files          262      262              
  Lines        22044    21984      -60     
  Branches      2570     2558      -12     
===========================================
- Hits         18977    17628    -1349     
- Misses        2104     3383    +1279     
- Partials       963      973      +10     
Flag Coverage Δ
integration ?
unittests 80.18% <86.36%> (+0.16%) ⬆️

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

Files with missing lines Coverage Δ
...atablocks/experiment/categories/peak/tof_mixins.py 91.60% <ø> (-2.80%) ⬇️
...tructure/categories/space_group_wyckoff/default.py 95.34% <100.00%> (-1.04%) ⬇️
.../easydiffraction/datablocks/structure/item/base.py 98.13% <ø> (-0.04%) ⬇️
src/easydiffraction/display/plotters/base.py 96.92% <100.00%> (+0.04%) ⬆️
src/easydiffraction/display/plotting.py 70.55% <100.00%> (-0.59%) ⬇️
src/easydiffraction/io/cif/iucr_writer.py 81.21% <ø> (-2.38%) ⬇️
src/easydiffraction/project/display.py 70.99% <100.00%> (+2.94%) ⬆️
src/easydiffraction/display/plotters/plotly.py 83.37% <75.00%> (+0.72%) ⬆️
src/easydiffraction/core/variable.py 91.11% <66.66%> (-0.94%) ⬇️

... and 39 files with indirect coverage changes

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