duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
165 stars 51 forks source link

Fix G16 hessian extraction #288

Closed t-young31 closed 1 year ago

t-young31 commented 1 year ago

Resolves #286


Checklist

codecov[bot] commented 1 year ago

Codecov Report

Merging #288 (efff84f) into v1.4.1 (4d66675) will increase coverage by 0.00%. The diff coverage is 100.00%.

@@           Coverage Diff           @@
##           v1.4.1     #288   +/-   ##
=======================================
  Coverage   97.33%   97.33%           
=======================================
  Files         203      203           
  Lines       22438    22445    +7     
=======================================
+ Hits        21839    21846    +7     
  Misses        599      599           
Flag Coverage Δ
unittests 97.33% <100.00%> (+<0.01%) :arrow_up:

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Files Changed Coverage Δ
autode/__init__.py 100.00% <100.00%> (ø)
autode/wrappers/G09.py 90.96% <100.00%> (ø)
tests/test_wrappers/test_gaussian.py 97.10% <100.00%> (+0.10%) :arrow_up: