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Added Iodine as element in Chemkin input file#1825

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mliu49 merged 1 commit intomasterfrom
Iodine
Dec 5, 2019
Merged

Added Iodine as element in Chemkin input file#1825
mliu49 merged 1 commit intomasterfrom
Iodine

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@sarahkha
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Motivation or Problem

Adding Iodine in the elements section of the chemkin input file

Description of Changes

file chemkin.pyx in rmgpy folder.
s = 'ELEMENTS\n'

# map of isotope elements with chemkin-compatible element representation:
elements = ('H', ('H', 2), ('H', 3), 'C', ('C', 13), 'O', ('O', 18), 'N', 'Ne', 'Ar', 'He', 'Si', 'S', 'Cl', 'I')

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@sarahkha sarahkha requested a review from amarkpayne November 21, 2019 23:02
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codecov bot commented Nov 21, 2019

Codecov Report

Merging #1825 into master will not change coverage.
The diff coverage is n/a.

Impacted file tree graph

@@           Coverage Diff           @@
##           master    #1825   +/-   ##
=======================================
  Coverage   43.02%   43.02%           
=======================================
  Files          80       80           
  Lines       21099    21099           
  Branches     5516     5516           
=======================================
  Hits         9077     9077           
+ Misses      11004    10990   -14     
- Partials     1018     1032   +14
Impacted Files Coverage Δ
arkane/kinetics.py 12.14% <0%> (ø) ⬆️
rmgpy/data/statmech.py 42.2% <0%> (ø) ⬆️
rmgpy/rmg/pdep.py 12.21% <0%> (ø) ⬆️
rmgpy/data/kinetics/database.py 50.61% <0%> (ø) ⬆️
rmgpy/data/kinetics/family.py 48.35% <0%> (ø) ⬆️
rmgpy/statmech/ndTorsions.py 59.78% <0%> (ø) ⬆️
rmgpy/yml.py 15.71% <0%> (ø) ⬆️
arkane/sensitivity.py 10% <0%> (ø) ⬆️

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@amarkpayne amarkpayne left a comment

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This looks good, can you rebase?

@mliu49 mliu49 merged commit 5ffd38a into master Dec 5, 2019
@mliu49 mliu49 deleted the Iodine branch December 5, 2019 15:01
This was referenced Dec 13, 2019
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3 participants