duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
173 stars 52 forks source link

Minenkov thermochem #292

Closed t-young31 closed 1 year ago

t-young31 commented 1 year ago

Resolves #289

Adds the suggested method and tidies up the igm module. There's much more that could be better but 🤷🏼, at least it's better than it was.


Checklist

codecov[bot] commented 1 year ago

Codecov Report

Merging #292 (6678f2d) into v1.4.1 (86a8109) will increase coverage by 0.00%. The diff coverage is 98.86%.

:exclamation: Current head 6678f2d differs from pull request most recent head a81ba1a. Consider uploading reports for the commit a81ba1a to get more accurate results

@@           Coverage Diff           @@
##           v1.4.1     #292   +/-   ##
=======================================
  Coverage   97.33%   97.33%           
=======================================
  Files         203      203           
  Lines       22445    22490   +45     
=======================================
+ Hits        21846    21891   +45     
  Misses        599      599           
Flag Coverage Δ
unittests 97.33% <98.86%> (+<0.01%) :arrow_up:

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Files Changed Coverage Δ
autode/config.py 100.00% <ø> (ø)
autode/thermochemistry/igm.py 99.40% <98.64%> (+0.14%) :arrow_up:
tests/test_thermochem.py 100.00% <100.00%> (ø)