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Troubleshoot rotor scans #85

Merged
merged 2 commits into from
Mar 8, 2019
Merged

Troubleshoot rotor scans #85

merged 2 commits into from
Mar 8, 2019

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alongd
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@alongd alongd commented Mar 8, 2019

By freezing all other dihedrals, also increasing the scan resolution

@alongd alongd added the Type: trsh Troubleshooting label Mar 8, 2019
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alongd commented Mar 8, 2019

@mjohnson541, can you try running your molecule on this branch and see if the scan troubleshooting is any good?

@alongd alongd mentioned this pull request Mar 8, 2019
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codecov bot commented Mar 8, 2019

Codecov Report

Merging #85 into master will decrease coverage by 0.13%.
The diff coverage is 6.52%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #85      +/-   ##
==========================================
- Coverage      41%   40.86%   -0.14%     
==========================================
  Files          22       22              
  Lines        4941     4965      +24     
  Branches     1277     1285       +8     
==========================================
+ Hits         2026     2029       +3     
- Misses       2588     2607      +19     
- Partials      327      329       +2
Impacted Files Coverage Δ
arc/job/inputs.py 100% <ø> (ø) ⬆️
arc/job/job.py 21.8% <15.38%> (+0.3%) ⬆️
arc/scheduler.py 18.38% <3.03%> (-0.31%) ⬇️
arc/reaction.py 42.35% <0%> (ø) ⬆️

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@mjohnson541
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Yep

by increasing scan resolution and freezing all other dihedrals
@alongd alongd merged commit 88d0b7f into master Mar 8, 2019
@alongd alongd deleted the gaussian_scan branch March 8, 2019 14:21
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