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Modified MRCI implementation in Molpro and Orca adapters #746

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Tests: Molpro input files

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Modified MRCI implementation in Molpro and Orca adapters #746

Tests: Molpro input files
83dc192
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Codecov / codecov/project succeeded Mar 24, 2025 in 0s

74.67% (+0.16%) compared to 155f5af

View this Pull Request on Codecov

74.67% (+0.16%) compared to 155f5af

Details

Codecov Report

Attention: Patch coverage is 85.10638% with 28 lines in your changes missing coverage. Please review.

Project coverage is 74.67%. Comparing base (155f5af) to head (83dc192).

Files with missing lines Patch % Lines
arc/job/adapters/molpro.py 72.72% 6 Missing and 3 partials ⚠️
arc/scheduler.py 0.00% 9 Missing ⚠️
arc/parser.py 87.80% 2 Missing and 3 partials ⚠️
arc/job/adapters/orca.py 84.61% 0 Missing and 2 partials ⚠️
arc/species/species.py 50.00% 1 Missing and 1 partial ⚠️
arc/job/trsh.py 90.90% 0 Missing and 1 partial ⚠️
Additional details and impacted files 
@@            Coverage Diff             @@
##             main     #746      +/-   ##
==========================================
+ Coverage   74.50%   74.67%   +0.16%     
==========================================
  Files         103      103              
  Lines       28114    28238     +124     
  Branches     5827     5858      +31     
==========================================
+ Hits        20946    21086     +140     
+ Misses       5678     5657      -21     
- Partials     1490     1495       +5

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