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Don't use applyAtomEnergyCorrections for kinetics #95

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merged 1 commit into from
Mar 17, 2019

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@alongd alongd commented Mar 16, 2019

Don't use applyAtomEnergyCorrections for kinetics if modelChemistry for Arkane isn't known.
This allows to calculate kinetics at any sp level of theory, even if not in Arkan'es modelChemistry.
tagging @oscarwumit

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codecov bot commented Mar 16, 2019

Codecov Report

Merging #95 into master will decrease coverage by 0.03%.
The diff coverage is 0%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #95      +/-   ##
==========================================
- Coverage   41.51%   41.48%   -0.04%     
==========================================
  Files          22       22              
  Lines        5044     5048       +4     
  Branches     1302     1304       +2     
==========================================
  Hits         2094     2094              
- Misses       2615     2617       +2     
- Partials      335      337       +2
Impacted Files Coverage Δ
arc/processor.py 58.22% <0%> (-1.06%) ⬇️
arc/reaction.py 42.12% <0%> (ø) ⬆️

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if modelChemistry for Arkane isn't known
@alongd alongd force-pushed the applyAtomEnergyCorrections branch from 19d2892 to e2b3dd5 Compare March 16, 2019 17:46
@alongd alongd merged commit 3baeab5 into master Mar 17, 2019
@alongd alongd deleted the applyAtomEnergyCorrections branch March 17, 2019 00:47
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