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Allow nonisomorphic 2d #91

Merged
merged 4 commits into from
Mar 13, 2019
Merged

Allow nonisomorphic 2d #91

merged 4 commits into from
Mar 13, 2019

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alongd
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@alongd alongd commented Mar 13, 2019

Sometimes we don't read the 2D graph correctly (e.g., for birads)
This option allows ARC to optimize the most stable conformer even if no
conformer was found to be isomorphic to the 2D graph representation of
the species.

Sometimes we don't read the 2D graph correctly (e.g., for birads)
This option allows ARC to optimize the most stable conformer even if no
conformer was found to be isomorphic to the 2D graph representation of
the species.
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codecov bot commented Mar 13, 2019

Codecov Report

Merging #91 into master will increase coverage by <.01%.
The diff coverage is 42.85%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #91      +/-   ##
==========================================
+ Coverage   41.29%   41.29%   +<.01%     
==========================================
  Files          22       22              
  Lines        5008     5017       +9     
  Branches     1294     1296       +2     
==========================================
+ Hits         2068     2072       +4     
- Misses       2610     2612       +2     
- Partials      330      333       +3
Impacted Files Coverage Δ
arc/species/converter.py 81.46% <0%> (-0.93%) ⬇️
arc/species/species.py 59.71% <100%> (ø) ⬆️
arc/main.py 43.53% <100%> (+0.25%) ⬆️
arc/scheduler.py 20.01% <14.28%> (+0.01%) ⬆️
arc/reaction.py 42.35% <0%> (ø) ⬆️

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update 93ee5a9...2f9ac8e. Read the comment docs.

@codecov
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codecov bot commented Mar 13, 2019

Codecov Report

Merging #91 into master will decrease coverage by 0.01%.
The diff coverage is 50%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #91      +/-   ##
==========================================
- Coverage   41.29%   41.28%   -0.02%     
==========================================
  Files          22       22              
  Lines        5008     5019      +11     
  Branches     1294     1297       +3     
==========================================
+ Hits         2068     2072       +4     
- Misses       2610     2613       +3     
- Partials      330      334       +4
Impacted Files Coverage Δ
arc/species/converter.py 81.46% <0%> (-0.93%) ⬇️
arc/species/species.py 59.71% <100%> (ø) ⬆️
arc/main.py 43.53% <100%> (+0.25%) ⬆️
arc/scheduler.py 19.98% <38.46%> (-0.02%) ⬇️
arc/reaction.py 42.35% <0%> (ø) ⬆️

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update 93ee5a9...5cc47d0. Read the comment docs.

@alongd alongd merged commit 178943e into master Mar 13, 2019
@alongd alongd deleted the allow_nonisomorphic_2d branch March 13, 2019 17:22
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