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fix: parse PDF metadata in PDFContribution.load_data - #12
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load_data in pdfcontribution.py used ProfileParser, so the stype and qmax in a NOMAD file's free-text comment header were lost and get_scattering_type and get_qmax returned None. Use PDFParser, as diffpy.srfit does, and fix the docstring's parameter name. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
The use-cmistructure branch also appends tests to the end of test_pdfcontribution.py, so the two PRs conflicted. Putting the load_data tests next to the other metadata tests avoids that. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
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@sbillinge ready for review |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #12 +/- ##
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+ Coverage 96.21% 96.29% +0.08%
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Files 6 6
Lines 264 270 +6
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+ Hits 254 260 +6
Misses 10 10
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load_data in pdfcontribution.py used ProfileParser, so the stype and qmax in a NOMAD file's free-text comment header were lost and get_scattering_type and get_qmax returned None. Use PDFParser, as diffpy.srfit does, and fix the docstring's parameter name.