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Adding Single Chain system class #192

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Merged
merged 10 commits into from
Apr 9, 2025

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StephMcCallum
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@StephMcCallum StephMcCallum commented Feb 28, 2025

  • doc strings
  • add to library/systems.py
  • make it work for AA atom models and atom indices (different ways to get length of polymer or mbuild compound, spicy.pdist)
  • unit tests

@chrisjonesBSU chrisjonesBSU linked an issue Feb 28, 2025 that may be closed by this pull request
@chrisjonesBSU chrisjonesBSU self-requested a review February 28, 2025 20:22
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This is a good start! I left a few comments for changes.

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codecov bot commented Feb 28, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 94.78%. Comparing base (a600b73) to head (0dcd4e3).
Report is 65 commits behind head on main.

Additional details and impacted files

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@@            Coverage Diff             @@
##             main     #192      +/-   ##
==========================================
+ Coverage   94.77%   94.78%   +0.01%     
==========================================
  Files          26       27       +1     
  Lines        1970     2072     +102     
==========================================
+ Hits         1867     1964      +97     
- Misses        103      108       +5     
Files with missing lines Coverage Δ
flowermd/library/__init__.py 100.00% <100.00%> (ø)
flowermd/library/systems.py 100.00% <100.00%> (ø)

... and 1 file with indirect coverage changes

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Couple more comments. We just need some unit tests now.

@chrisjonesBSU chrisjonesBSU merged commit 65ac758 into cmelab:main Apr 9, 2025
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Add a SingleChain system class.
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