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ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
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Halogen families #77

Closed davidfarinajr closed 2 years ago

davidfarinajr commented 4 years ago

This PR adds F_Abstraction, Cl_Abstraction, and Br_Abstraction families to the database. It also adds halogen nodes to H_Abstraction. However, these families have not been added to RMG-Database yet. There is a PR to RMG-database to add these in https://github.com/ReactionMechanismGenerator/RMG-database/pull/392. After that get's merged, we can work on merging this in.

codecov[bot] commented 4 years ago

Codecov Report

Merging #77 into master will decrease coverage by 21.25%. The diff coverage is 0.00%.

Impacted file tree graph

@@             Coverage Diff             @@
##           master      #77       +/-   ##
===========================================
- Coverage   64.66%   43.41%   -21.26%     
===========================================
  Files          27       27               
  Lines        4641     4644        +3     
===========================================
- Hits         3001     2016      -985     
- Misses       1640     2628      +988
Impacted Files Coverage Δ
autotst/data/update.py 7.43% <0.00%> (-2.88%) :arrow_down:
autotst/reaction.py 26.27% <ø> (-53.39%) :arrow_down:
autotst/calculator/statmech_test.py 24.32% <0.00%> (-70.28%) :arrow_down:
autotst/reaction_test.py 31.75% <0.00%> (-67.78%) :arrow_down:
autotst/calculator/vibrational_analysis.py 23.28% <0.00%> (-63.02%) :arrow_down:
autotst/calculator/statmech.py 9.67% <0.00%> (-61.30%) :arrow_down:
autotst/calculator/vibrational_analysis_test.py 27.69% <0.00%> (-55.39%) :arrow_down:
autotst/calculator/gaussian_test.py 44.82% <0.00%> (-50.00%) :arrow_down:
autotst/calculator/gaussian.py 26.44% <0.00%> (-36.78%) :arrow_down:
... and 9 more

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