ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
Other
32 stars 16 forks source link

Transition from Python 2 to 3 #43

Closed nateharms closed 4 years ago

nateharms commented 4 years ago

This PR address recent changes in RMG to move from Python 2 to 3. This transition was needed for a while, but RMG (one of the dependencies) needed to be moved to Python 3 before we were able to make this transition ourself.

Summary of changes:

ToDo:

codecov[bot] commented 4 years ago

Codecov Report

Merging #43 into master will decrease coverage by 1.1%. The diff coverage is 57.95%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #43      +/-   ##
==========================================
- Coverage   64.32%   63.21%   -1.11%     
==========================================
  Files          27       27              
  Lines        4647     4654       +7     
==========================================
- Hits         2989     2942      -47     
- Misses       1658     1712      +54
Impacted Files Coverage Δ
autotst/data/updateTest.py 54.54% <ø> (ø) :arrow_up:
autotst/calculator/vibrational_analysis.py 86.3% <100%> (ø) :arrow_up:
autotst/calculator/orca.py 83.69% <100%> (ø) :arrow_up:
autotst/conformer/systematicTest.py 96.66% <100%> (ø) :arrow_up:
autotst/calculator/gaussianTest.py 95.23% <100%> (+0.07%) :arrow_up:
autotst/job/jobTest.py 98.59% <100%> (+5.56%) :arrow_up:
autotst/__init__.py 100% <100%> (ø) :arrow_up:
autotst/calculator/orcaTest.py 97.14% <100%> (ø) :arrow_up:
autotst/data/baseTest.py 99.01% <100%> (ø) :arrow_up:
autotst/speciesTest.py 98.75% <100%> (ø) :arrow_up:
... and 19 more

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 02f5f8a...239798d. Read the comment docs.