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ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
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added halogen rads based on covalent radii #39

Closed davidfarinajr closed 3 years ago

codecov[bot] commented 5 years ago

Codecov Report

Merging #39 into master will decrease coverage by 15.3%. The diff coverage is n/a.

Impacted file tree graph

@@             Coverage Diff             @@
##           master      #39       +/-   ##
===========================================
- Coverage   64.42%   49.11%   -15.31%     
===========================================
  Files          27       27               
  Lines        4579     4579               
===========================================
- Hits         2950     2249      -701     
- Misses       1629     2330      +701
Impacted Files Coverage Δ
autotst/calculator/vibrational_analysis.py 23.28% <0%> (-63.02%) :arrow_down:
autotst/calculator/vibrational_analysisTest.py 33.87% <0%> (-62.91%) :arrow_down:
autotst/reactionTest.py 52.3% <0%> (-47.18%) :arrow_down:
autotst/calculator/gaussianTest.py 48.38% <0%> (-46.78%) :arrow_down:
autotst/calculator/gaussian.py 27.08% <0%> (-36.67%) :arrow_down:
autotst/reaction.py 50.4% <0%> (-28.4%) :arrow_down:
autotst/data/baseTest.py 71.56% <0%> (-27.46%) :arrow_down:
autotst/calculator/statmechTest.py 74.02% <0%> (-24.68%) :arrow_down:
autotst/calculator/statmech.py 50.16% <0%> (-17.27%) :arrow_down:
autotst/job/job.py 29.22% <0%> (-15.59%) :arrow_down:
... and 3 more

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