ReactionMechanismGenerator / AutoTST

AutoTST: A framework to perform automated transition state theory calculations
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[WIP] Creating a release branch for pip and conda instillation #51

Closed nateharms closed 4 years ago

nateharms commented 4 years ago

The goal of the PR is to create an official v0.1.0 version of the code.

Changes that have happened so far:

Need to do:

codecov[bot] commented 4 years ago

Codecov Report

Merging #51 into master will increase coverage by 0.09%. The diff coverage is 100%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #51      +/-   ##
==========================================
+ Coverage   62.66%   62.75%   +0.09%     
==========================================
  Files          27       27              
  Lines        4564     4567       +3     
==========================================
+ Hits         2860     2866       +6     
+ Misses       1704     1701       -3
Impacted Files Coverage Δ
autotst/data/update_test.py 54.54% <ø> (ø)
autotst/geometry_test.py 98.59% <ø> (ø)
autotst/conformer/systematic_test.py 96.66% <ø> (ø)
autotst/data/base_test.py 99.01% <ø> (ø)
autotst/calculator/vibrational_analysis_test.py 83.07% <ø> (ø)
autotst/conformer/utilities_test.py 95% <ø> (ø)
autotst/calculator/gaussian_test.py 94.82% <ø> (ø)
autotst/job/job_test.py 98.46% <ø> (ø)
autotst/calculator/statmech_test.py 95% <ø> (ø)
autotst/data/inputoutput_test.py 93.75% <ø> (ø)
... and 6 more

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