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 is89.47%.
@@ 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%) |
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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%) |
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| autode/__init__.py | 100.00% <100.00%> (ø) |
|
| tests/test_molecule.py | 96.17% <100.00%> (+0.20%) |
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| autode/smiles/smiles.py | 95.34% <0.00%> (+2.32%) |
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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: