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duartegroup / autodE

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

Thermochemistry calculation exception #166

Closed t-young31 closed 2 years ago

t-young31 commented 2 years ago

Closes #165

codecov[bot] commented 2 years ago

Codecov Report

Merging #166 (2e895e2) into v1.3.0 (4b400e0) will decrease coverage by 0.19%. The diff coverage is 96.99%.

@@            Coverage Diff             @@
##           v1.3.0     #166      +/-   ##
==========================================
- Coverage   96.60%   96.41%   -0.20%     
==========================================
  Files         104      110       +6     
  Lines       11293    11684     +391     
==========================================
+ Hits        10910    11265     +355     
- Misses        383      419      +36
Flag Coverage Δ
unittests 96.41% <96.99%> (-0.20%) :arrow_down:

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files Coverage Δ
autode/hessians.py 97.51% <75.00%> (-2.06%) :arrow_down:
autode/methods.py 41.30% <81.81%> (-58.70%) :arrow_down:
autode/wrappers/G09.py 88.92% <86.90%> (-1.37%) :arrow_down:
autode/wrappers/methods.py 94.87% <94.87%> (ø)
autode/opt/optimisers/base.py 98.65% <97.36%> (-0.83%) :arrow_down:
autode/wrappers/NWChem.py 88.66% <97.36%> (-2.24%) :arrow_down:
autode/calculations/executors.py 97.50% <97.50%> (ø)
autode/wrappers/QChem.py 96.77% <97.91%> (-0.87%) :arrow_down:
autode/wrappers/MOPAC.py 93.84% <98.24%> (+0.22%) :arrow_up:
autode/calculations/calculation.py 99.30% <99.30%> (ø)
... and 41 more

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