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fix: use diffpy.cmistructure - #17
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basepdfgenerator.py still built diffpy.srfit.structure parameter sets with struToParameterSet and read .stru and .useSymmetry, so a diffpy.cmistructure parameter set raised AttributeError: stru. Use structure_to_parameter_set, .structure and use_symmetry from diffpy.cmistructure, add it to pip.txt, and pip install it in CI until it is on conda-forge. Tests cover both generators, PDFContribution, and constrain_as_space_group taking a real PDFGenerator. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
cadenmyers13
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Oct 26, 2026
| run: | | ||
| set -Eeuo pipefail | ||
| python -m pip install --no-deps diffpy.srfit==3.4.0rc0 | ||
| python -m pip install --no-deps diffpy.cmistructure |
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Added a test to remove this when cmistructure is out on conda forge
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@sbillinge ready for review. Please merge #13 first |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #17 +/- ##
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+ Coverage 96.21% 96.71% +0.49%
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Files 6 6
Lines 264 304 +40
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+ Hits 254 294 +40
Misses 10 10
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@cadenmyers13 this is really coming together nicely! I think we did a good thing here. |
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