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Refine DLPNO monoatomic logic and update CABS test coverage

c99d254
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Fix ORCA CABS/F12 input generation and keyword duplication #872

Refine DLPNO monoatomic logic and update CABS test coverage
c99d254
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Codecov / codecov/project failed Apr 19, 2026 in 0s

60.39% (-0.09%) compared to 70dab25

View this Pull Request on Codecov

60.39% (-0.09%) compared to 70dab25

Details

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 60.39%. Comparing base (70dab25) to head (c99d254).

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #872      +/-   ##
==========================================
- Coverage   60.47%   60.39%   -0.09%     
==========================================
  Files         102      102              
  Lines       31102    31099       -3     
  Branches     8104     8103       -1     
==========================================
- Hits        18808    18781      -27     
- Misses       9957     9972      +15     
- Partials     2337     2346       +9     

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