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Optimize conformer comparison algorithm #765

Merged
merged 3 commits into from
Sep 2, 2024

Modify the conformer comparison logic for efficiency

693b2f3
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Merged

Optimize conformer comparison algorithm #765

Modify the conformer comparison logic for efficiency
693b2f3
Select commit
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Failed to load commit list.
Codecov / codecov/project succeeded Sep 1, 2024 in 0s

73.98% (+0.02%) compared to 8ba45be

View this Pull Request on Codecov

73.98% (+0.02%) compared to 8ba45be

Details

Codecov Report

Attention: Patch coverage is 96.96970% with 1 line in your changes missing coverage. Please review.

Project coverage is 73.98%. Comparing base (8ba45be) to head (693b2f3).

Files with missing lines Patch % Lines
arc/species/conformers.py 92.85% 0 Missing and 1 partial ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #765      +/-   ##
==========================================
+ Coverage   73.95%   73.98%   +0.02%     
==========================================
  Files         101      101              
  Lines       27777    27804      +27     
  Branches     5817     5825       +8     
==========================================
+ Hits        20542    20570      +28     
+ Misses       5774     5773       -1     
  Partials     1461     1461              

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