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Minor conformers/xyz files fixes #150

Merged
merged 3 commits into from
Jul 30, 2019
Merged

Minor conformers/xyz files fixes #150

merged 3 commits into from
Jul 30, 2019

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alongd
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@alongd alongd commented Jul 30, 2019

  • Save the conformers before/after opt files in the conformers folder
  • Save species xyz file after opt (don't wait for "All converged")

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codecov bot commented Jul 30, 2019

Codecov Report

Merging #150 into master will decrease coverage by 0.01%.
The diff coverage is 50%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #150      +/-   ##
==========================================
- Coverage   45.58%   45.57%   -0.02%     
==========================================
  Files          28       28              
  Lines        7320     7320              
  Branches     1913     1913              
==========================================
- Hits         3337     3336       -1     
+ Misses       3504     3503       -1     
- Partials      479      481       +2
Impacted Files Coverage Δ
arc/scheduler.py 16.13% <0%> (-0.08%) ⬇️
arc/plotter.py 36.67% <100%> (ø) ⬆️
arc/reaction.py 41.92% <0%> (ø) ⬆️

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Δ = absolute <relative> (impact), ø = not affected, ? = missing data
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codecov bot commented Jul 30, 2019

Codecov Report

Merging #150 into master will decrease coverage by 0.73%.
The diff coverage is 50%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #150      +/-   ##
==========================================
- Coverage   45.58%   44.84%   -0.74%     
==========================================
  Files          28       28              
  Lines        7320     7320              
  Branches     1913     1913              
==========================================
- Hits         3337     3283      -54     
- Misses       3504     3569      +65     
+ Partials      479      468      -11
Impacted Files Coverage Δ
arc/scheduler.py 15.68% <0%> (-0.53%) ⬇️
arc/plotter.py 28.57% <100%> (-8.11%) ⬇️
arc/species/conformers.py 75.3% <0%> (-0.61%) ⬇️
arc/reaction.py 41.92% <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 686c2dd...40f3c33. Read the comment docs.

@alongd alongd merged commit 7cac46e into master Jul 30, 2019
@alongd alongd deleted the fixes branch July 30, 2019 14:58
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