Closed davidfarinajr closed 2 years ago
Merging #77 into master will decrease coverage by
21.25%
. The diff coverage is0.00%
.
@@ Coverage Diff @@
## master #77 +/- ##
===========================================
- Coverage 64.66% 43.41% -21.26%
===========================================
Files 27 27
Lines 4641 4644 +3
===========================================
- Hits 3001 2016 -985
- Misses 1640 2628 +988
Impacted Files | Coverage Δ | |
---|---|---|
autotst/data/update.py | 7.43% <0.00%> (-2.88%) |
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autotst/reaction.py | 26.27% <ø> (-53.39%) |
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autotst/calculator/statmech_test.py | 24.32% <0.00%> (-70.28%) |
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autotst/reaction_test.py | 31.75% <0.00%> (-67.78%) |
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autotst/calculator/vibrational_analysis.py | 23.28% <0.00%> (-63.02%) |
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autotst/calculator/statmech.py | 9.67% <0.00%> (-61.30%) |
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autotst/calculator/vibrational_analysis_test.py | 27.69% <0.00%> (-55.39%) |
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autotst/calculator/gaussian_test.py | 44.82% <0.00%> (-50.00%) |
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autotst/calculator/gaussian.py | 26.44% <0.00%> (-36.78%) |
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... and 9 more |
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This PR adds
F_Abstraction
,Cl_Abstraction
, andBr_Abstraction
families to the database. It also adds halogen nodes toH_Abstraction
. However, these families have not been added to RMG-Database yet. There is a PR to RMG-database to add these in https://github.com/ReactionMechanismGenerator/RMG-database/pull/392. After that get's merged, we can work on merging this in.