Closed aleksy-k closed 1 year ago
Merging #255 (2e531bf) into master (ab7c768) will decrease coverage by
0.01%
. The diff coverage is37.28%
.
@@ Coverage Diff @@
## master #255 +/- ##
==========================================
- Coverage 97.00% 96.99% -0.01%
==========================================
Files 195 196 +1
Lines 19944 20255 +311
==========================================
+ Hits 19346 19647 +301
- Misses 598 608 +10
Flag | Coverage Δ | |
---|---|---|
unittests | 96.99% <37.28%> (-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 | |
---|---|---|
autode/conformers/conformers.py | 84.21% <16.00%> (-15.79%) |
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autode/transition_states/locate_tss.py | 74.67% <50.00%> (-7.34%) |
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autode/conformers/conformer.py | 100.00% <100.00%> (ø) |
|
autode/reactions/reaction.py | 97.61% <100.00%> (+0.21%) |
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autode/wrappers/MOPAC.py | 92.82% <0.00%> (-1.03%) |
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tests/test_wrappers/test_mopac.py | 99.35% <0.00%> (-0.65%) |
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autode/wrappers/XTB.py | 98.53% <0.00%> (-0.03%) |
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autode/atoms.py | 100.00% <0.00%> (ø) |
|
... and 35 more |
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Added a function in Conformers.py to Boltzmann weight the conformers. Conformers above a user-defined threshold will be removed (but we will keep the final conformer that takes it over the threshold)
Checklist