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feat: support molecule PDF refinement - #34

Merged
sbillinge merged 5 commits into
diffpy:mainfrom
ycexiao:molecule
Sep 27, 2026
Merged

sbillinge merged 5 commits into
diffpy:mainfrom
ycexiao:molecule

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@ycexiao

@ycexiao ycexiao commented Sep 26, 2026

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What problem does this PR address?

Support molecule PDF refinement:

  1. Allow user upload the code to construct the pyobjcryst structure
  2. Add special parameters applied to molecule.

What should the reviewer(s) do?

@codecov

codecov Bot commented Sep 26, 2026 •

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 98.21%. Comparing base (62630c0) to head (b82903c).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main      #34      +/-   ##
==========================================
+ Coverage   98.03%   98.21%   +0.17%     
==========================================
  Files           8        8              
  Lines         559      615      +56     
==========================================
+ Hits          548      604      +56     
  Misses         11       11              
Files with missing lines Coverage Δ
tests/helper.py 99.10% <100.00%> (+0.16%) ⬆️
tests/test_parametric_model.py 100.00% <100.00%> (ø)
tests/test_refinement_session.py 100.00% <100.00%> (ø)
🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

@ycexiao
ycexiao marked this pull request as ready for review September 26, 2026 18:42
@ycexiao

ycexiao commented Sep 26, 2026

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@sbillinge, it's ready for review.

@sbillinge
sbillinge merged commit 18ea7d4 into diffpy:main Sep 27, 2026
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2 participants