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Parse xyz for a species from a file #70

Merged
merged 5 commits into from
Feb 25, 2019
Merged

Parse xyz for a species from a file #70

merged 5 commits into from
Feb 25, 2019

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alongd
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@alongd alongd commented Feb 23, 2019

Currently allowing .xyz and .gjf

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codecov bot commented Feb 23, 2019

Codecov Report

Merging #70 into master will decrease coverage by 3.95%.
The diff coverage is 81.92%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #70      +/-   ##
==========================================
- Coverage   39.74%   35.79%   -3.96%     
==========================================
  Files          19       19              
  Lines        4380     4422      +42     
  Branches     1144     1158      +14     
==========================================
- Hits         1741     1583     -158     
- Misses       2342     2569     +227     
+ Partials      297      270      -27
Impacted Files Coverage Δ
arc/job/job.py 22.04% <0%> (-0.19%) ⬇️
arc/species.py 51.87% <100%> (-8.97%) ⬇️
arc/ts/run_autotst.py 34.37% <100%> (ø) ⬆️
arc/plotter.py 18.81% <100%> (-12.19%) ⬇️
arc/scheduler.py 16.18% <40%> (-1.96%) ⬇️
arc/parser.py 81.41% <90.9%> (+13.33%) ⬆️
arc/processor.py 36.91% <0%> (-21.97%) ⬇️
... and 2 more

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@alongd
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alongd commented Feb 23, 2019

Added Molpro and QChem input files, add an output file parser through Arkane

From Species to Parser
to avoid circular import (plus, it makes sense)
@alongd alongd merged commit e47b08d into master Feb 25, 2019
@alongd alongd deleted the parse_xyz branch February 25, 2019 22:17
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