duartegroup / autodE

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

Add checking for incompatible charge #200

Closed t-young31 closed 1 year ago

codecov[bot] commented 1 year ago

Codecov Report

Merging #200 (80d9674) into v1.3.3 (6a47099) will increase coverage by 0.01%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           v1.3.3     #200      +/-   ##
==========================================
+ Coverage   96.97%   96.98%   +0.01%     
==========================================
  Files         195      195              
  Lines       19845    19858      +13     
==========================================
+ Hits        19245    19260      +15     
+ Misses        600      598       -2     
Flag Coverage Δ
unittests 96.98% <100.00%> (+0.01%) :arrow_up:

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Impacted Files Coverage Δ
setup.py 0.00% <ø> (ø)
autode/__init__.py 100.00% <100.00%> (ø)
autode/species/molecule.py 98.98% <100.00%> (+0.05%) :arrow_up:
tests/test_molecule.py 96.17% <100.00%> (+0.20%) :arrow_up:
autode/smiles/smiles.py 95.34% <0.00%> (+2.32%) :arrow_up:

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