duartegroup / autodE

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

Add checking for incompatible charge/mult #198

Closed t-young31 closed 1 year ago

t-young31 commented 1 year ago

Adds a warning if the SMILES-calculated multiplicity doesn't match a non-default specified value and an exception if the charge doesn't match. Suggest using different behaviour between spin multiplicity and charge due to – I think – the former not being able to be specified in a SMILES string

TODO:

codecov[bot] commented 1 year ago

Codecov Report

Merging #198 (f383408) into v1.3.3 (6a47099) will increase coverage by 0.00%. The diff coverage is 89.47%.

@@           Coverage Diff           @@
##           v1.3.3     #198   +/-   ##
=======================================
  Coverage   96.97%   96.97%           
=======================================
  Files         195      195           
  Lines       19845    19863   +18     
=======================================
+ Hits        19245    19263   +18     
  Misses        600      600           
Flag Coverage Δ
unittests 96.97% <89.47%> (+<0.01%) :arrow_up:

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

Impacted Files Coverage Δ
setup.py 0.00% <ø> (ø)
autode/species/molecule.py 97.11% <80.00%> (-1.83%) :arrow_down:
autode/__init__.py 100.00% <100.00%> (ø)
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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