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Adding Single Chain system class #192
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StephMcCallum
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Feb 28, 2025
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- 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
for more information, see https://pre-commit.ci
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This is a good start! I left a few comments for changes.
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ 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
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Couple more comments. We just need some unit tests now.