Closed nateharms closed 4 years ago
Merging #52 into master will not change coverage. The diff coverage is
0%
.
@@ Coverage Diff @@
## master #52 +/- ##
=======================================
Coverage 63.25% 63.25%
=======================================
Files 27 27
Lines 4629 4629
=======================================
Hits 2928 2928
Misses 1701 1701
Impacted Files | Coverage Δ | |
---|---|---|
autotst/calculator/gaussian.py | 63.37% <0%> (ø) |
:arrow_up: |
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The only issue at the moment is the the patch doesn't hit the target coverage. This is because these lines of code weren't tested before. A todo should be to add tests to this in the future. See issue #55). Will take care of this soon.
In RMG 2.4, creating a RMG molecule from smiles would look like this
Molecule(SMILES='smiles_string')
. However, when RMG was updated to python 3 the naming convention changed toMolecule(smiles='smiles_string')
. This PR addresses this for validation of IRCs.