Closed nateharms closed 4 years ago
@davidfarinajr can you take a look at this when you get a chance?
Changes were made per @davidfarinajr's requests. Can you take a quick look so I can merge this in?
:exclamation: No coverage uploaded for pull request base (
master@d8dc7ca
). Click here to learn what that means. The diff coverage is88.00%
.
@@ Coverage Diff @@
## master #82 +/- ##
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Coverage ? 65.18%
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Files ? 27
Lines ? 4774
Branches ? 0
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Hits ? 3112
Misses ? 1662
Partials ? 0
Impacted Files | Coverage Δ | |
---|---|---|
autotst/species.py | 72.18% <ø> (ø) |
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autotst/reaction.py | 82.19% <86.95%> (ø) |
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autotst/calculator/gaussian_test.py | 94.91% <100.00%> (ø) |
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autotst/calculator/vibrational_analysis.py | 77.41% <100.00%> (ø) |
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autotst/geometry_test.py | 98.59% <0.00%> (ø) |
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autotst/species_test.py | 98.73% <0.00%> (ø) |
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autotst/reaction_test.py | 99.52% <0.00%> (ø) |
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autotst/calculator/orca.py | 83.51% <0.00%> (ø) |
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autotst/data/update_test.py | 93.33% <0.00%> (ø) |
|
... and 21 more |
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A few previous PRs made errors occur when a user tried to call Vibrational Analysis methods. This PR addresses them by doing the following:
TS._pesudo_geometry
(used for Vibrational Analysis) and the creation of theTS.rdkit_molecule
(used in geometry optimizations.