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Fix z matrix reader #74

Merged
merged 1 commit into from
Feb 17, 2025
Merged

Fix z matrix reader #74

merged 1 commit into from
Feb 17, 2025

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awvwgk
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@awvwgk awvwgk commented Feb 17, 2025

Correctly account for atom indices for angles and dihedrals

@awvwgk awvwgk added the bug Something isn't working label Feb 17, 2025
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codecov bot commented Feb 17, 2025

Codecov Report

Attention: Patch coverage is 83.33333% with 3 lines in your changes missing coverage. Please review.

Project coverage is 69.85%. Comparing base (77f65c6) to head (8a54e7f).
Report is 9 commits behind head on main.

Files with missing lines Patch % Lines
src/mctc/io/read/qchem.f90 83.33% 0 Missing and 3 partials ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #74      +/-   ##
==========================================
+ Coverage   69.79%   69.85%   +0.05%     
==========================================
  Files          64       64              
  Lines        8618     8794     +176     
  Branches     2579     2642      +63     
==========================================
+ Hits         6015     6143     +128     
- Misses        782      786       +4     
- Partials     1821     1865      +44     

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@awvwgk awvwgk merged commit 487aa73 into grimme-lab:main Feb 17, 2025
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@awvwgk awvwgk deleted the qchem-z-matrix branch February 17, 2025 18:55
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