ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
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Refactoring AutoTST with USRRI Standards #54

Closed nateharms closed 4 years ago

nateharms commented 4 years ago

After attending the URSSI winter school, there were some ideas that came forth to improve the quality of code. The changes are as follows:

There should be no functionality change in this PR.

codecov[bot] commented 4 years ago

Codecov Report

Merging #54 into master will decrease coverage by 0.52%. The diff coverage is 82.77%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #54      +/-   ##
==========================================
- Coverage   63.25%   62.73%   -0.53%     
==========================================
  Files          27       27              
  Lines        4629     4564      -65     
==========================================
- Hits         2928     2863      -65     
  Misses       1701     1701
Impacted Files Coverage Δ
autotst/geometry_test.py 98.59% <100%> (ø)
autotst/reaction_test.py 99.49% <100%> (ø)
autotst/calculator/vibrational_analysis.py 86.3% <100%> (ø) :arrow_up:
autotst/data/base_test.py 99.01% <100%> (ø)
autotst/conformer/utilities_test.py 95% <100%> (ø)
autotst/data/inputoutput.py 65.25% <100%> (-0.3%) :arrow_down:
autotst/data/inputoutput_test.py 93.75% <100%> (ø)
autotst/calculator/orca_test.py 97.05% <100%> (ø)
autotst/calculator/orca.py 83.51% <100%> (-0.18%) :arrow_down:
autotst/data/update_test.py 54.54% <100%> (ø)
... and 15 more

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rwest commented 4 years ago

Oh, and perhaps try an interactive rebase onto master to clean up the spider's web history a bit? Screen Shot 2020-01-06 at 9 36 16 PM

You might not care, but it's good practice for other shared codebases :)

nateharms commented 4 years ago

@rwest I'm looking though your grep imports. All imports were changed to the full import path except for the following collections and copy because those are pretty ubiquitous.

Also, I did an interactive rebase so it looks neater. Feel free to take another look at it

nateharms commented 4 years ago

one last push... I missed a few RMGDatabase imports...

nateharms commented 4 years ago

@rwest @davidfarinajr any more comments? Otherwise can we merge this in?