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chore: sync code with srfit 3.4.0 - #5
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Port the srfit changes to pdf/ made since cmipdf was copied (#217, #225, #228, #229): - basepdfgenerator.py, pdfcontribution.py, characteristicfunctions.py: call add_parameter/new_parameter instead of the deprecated addParameter/newParameter, and set scatteringfactortable instead of calling setScatteringFactorTableByType. - characteristicfunctions.py, pdfparser.py: fix docstrings that did not render (literal blocks for the lognormal formulas, list spacing). - Tests: get_value, load_structure and scatteringfactortable. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Match the diffpy.srfit test style already used in test_pdfparser.py: - test_generators.py: split testGenerator into one test per behavior, with parametrized C1/Expected cases for the scattering type and each wrapped calculator Parameter, and actual_/expected_ names. - test_pdfcontribution.py: same style; split get_qmax by where qmax is found, check the exact savetxt error, and compare the pickled residual after a Uiso change against a freshly built contribution instead of an "is different" guard. - conftest.py: remove the unused skip-if-missing fixtures and add an ni_pdffit_structure fixture. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #5 +/- ##
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+ Coverage 87.11% 95.60% +8.49%
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Files 5 5
Lines 194 205 +11
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+ Hits 169 196 +27
+ Misses 25 9 -16
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@sbillinge ready for review/merge. I pinned the srfit version to the rc version in CI so tests pass for now. I added an issue to remove it later. |
- pyproject.toml: point the diffpy-cmipdf entry point at cmipdf_app:main (app.py does not exist), support Python 3.12-3.13 only (diffpy.srreal has no 3.14 build, and 3.11 is below srfit's minimum), and fail tests when cmipdf calls its own deprecated names, matching srfit. - cookiecutter.json: minimum Python 3.12. - docs: replace the template API page with the cmipdf modules, and use m2r2 instead of the unmaintained m2r. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Set requires-python, the classifiers and cookiecutter.json to 3.11-3.13, matching the other diffpy.cmi* packages. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
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Carry over edits on diffpy.srfit 3.4.0 to the PDF pack