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Fix bug in GRO reader #775

Merged
merged 10 commits into from
Jan 15, 2024
Merged

Fix bug in GRO reader #775

merged 10 commits into from
Jan 15, 2024

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daico007
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Address #774. Slicing line/string to populate atom/residue name/id when parsing gro file. Pending unit test.

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codecov bot commented Oct 18, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (aab43c0) 92.37% compared to head (58f80b1) 92.39%.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #775      +/-   ##
==========================================
+ Coverage   92.37%   92.39%   +0.01%     
==========================================
  Files          66       66              
  Lines        6860     6861       +1     
==========================================
+ Hits         6337     6339       +2     
+ Misses        523      522       -1     

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@chrisiacovella chrisiacovella left a comment

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Minor changes. I think the code should doing the coordinate breakdown via fixed width, not split, to be consistent.

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@CalCraven CalCraven left a comment

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LGTM!

@daico007 daico007 merged commit c99799a into mosdef-hub:main Jan 15, 2024
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3 participants