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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
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Codecov / codecov/project succeeded Jan 21, 2025 in 0s

74.26% (+0.17%) compared to f92a478

View this Pull Request on Codecov

74.26% (+0.17%) compared to f92a478

Details

Codecov Report

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

Project coverage is 74.26%. Comparing base (f92a478) to head (bbc61b0).

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   74.09%   74.26%   +0.17%     
==========================================
  Files         101      101              
  Lines       28227    28351     +124     
  Branches     5883     5914      +31     
==========================================
+ Hits        20914    21056     +142     
+ Misses       5832     5810      -22     
- Partials     1481     1485       +4

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