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feat: let `constrain_as_space_group` take a generator object by cadenmyers13 · Pull Request #3 · diffpy/diffpy.cmistructure · GitHub

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feat: let constrain_as_space_group take a generator object - #3

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sbillinge merged 1 commit into
diffpy:mainfrom
cadenmyers13:structure-api
Oct 19, 2026
Merged

sbillinge merged 1 commit into
diffpy:mainfrom
cadenmyers13:structure-api

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With this, users can now pass generators through the constrain as spacegroup function instead of having to access its attribute .phase.

For example

generator = PDFGenerator()
sg_params = constrain_as_space_group(generator.phase, "P1")

can now just be

generator = PDFGenerator()
sg_params = constrain_as_space_group(generator, "P1")

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@sbillinge ready for review

codecov Bot commented Oct 19, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 94.57%. Comparing base (9902807) to head (70b55b6).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main       #3      +/-   ##
==========================================
+ Coverage   94.41%   94.57%   +0.15%     
==========================================
  Files           5        5              
  Lines         627      645      +18     
==========================================
+ Hits          592      610      +18     
  Misses         35       35              
Files with missing lines Coverage Δ
tests/conftest.py 80.00% <100.00%> (+7.27%) ⬆️
tests/test_sgconstraints.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.

sbillinge merged commit 2f85179 into diffpy:main Oct 19, 2026
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