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Add QChem z-matrix reader #73

Merged
merged 2 commits into from
Jan 30, 2025
Merged

Add QChem z-matrix reader #73

merged 2 commits into from
Jan 30, 2025

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awvwgk
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@awvwgk awvwgk commented Jan 30, 2025

Allows to read QChem input files specifying the geometry as z-matrix instead of cartesian coordinates.

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codecov bot commented Jan 30, 2025

Codecov Report

Attention: Patch coverage is 73.17073% with 44 lines in your changes missing coverage. Please review.

Project coverage is 69.81%. Comparing base (77f65c6) to head (ddca908).
Report is 8 commits behind head on main.

Files with missing lines Patch % Lines
src/mctc/io/read/qchem.f90 65.47% 6 Missing and 23 partials ⚠️
test/test_read_qchem.f90 81.25% 0 Missing and 15 partials ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #73      +/-   ##
==========================================
+ Coverage   69.79%   69.81%   +0.01%     
==========================================
  Files          64       64              
  Lines        8618     8786     +168     
  Branches     2579     2634      +55     
==========================================
+ Hits         6015     6134     +119     
- Misses        782      791       +9     
- Partials     1821     1861      +40     

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@awvwgk awvwgk merged commit 4c8e767 into grimme-lab:main Jan 30, 2025
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@awvwgk awvwgk deleted the qchem-z-matrix branch January 30, 2025 13:41
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