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ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
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Addressing issues with resonance structures. #48

Closed nateharms closed 4 years ago

nateharms commented 4 years ago

Addressing #47

There were some issues before when AutoTST would fail to match reactions to proper reaction families. This was the case when some reactions involved species with resonance structures attempted to match the wrong resonance structure to the proper reaction family. We got around this by iterating through all combinations of reactants and products to find a matching reaction. If multiple are found, the user will be provided with a warning.

codecov[bot] commented 4 years ago

Codecov Report

Merging #48 into master will decrease coverage by 0.04%. The diff coverage is 86.66%.

Impacted file tree graph

@@            Coverage Diff            @@
##           master     #48      +/-   ##
=========================================
- Coverage   63.25%   63.2%   -0.05%     
=========================================
  Files          27      27              
  Lines        4654    4626      -28     
=========================================
- Hits         2944    2924      -20     
+ Misses       1710    1702       -8
Impacted Files Coverage Δ
autotst/speciesTest.py 98.75% <100%> (ø) :arrow_up:
autotst/reaction.py 79.87% <86.44%> (+0.47%) :arrow_up:

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