codecov[bot]
commented
1 year ago Codecov Report
Merging #682 (a29cab1) into main (d9c75c1) will increase coverage by
0.01%. Report is 2 commits behind head on main. The diff coverage is68.75%.
@@ Coverage Diff @@
## main #682 +/- ##
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+ Coverage 73.18% 73.20% +0.01%
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Files 99 99
Lines 26525 26533 +8
Branches 5548 5549 +1
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+ Hits 19412 19423 +11
+ Misses 5772 5770 -2
+ Partials 1341 1340 -1 | Flag | Coverage Δ | |
|---|---|---|
| unittests | 73.20% <68.75%> (+0.01%) |
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| Files Changed | Coverage Δ | |
|---|---|---|
| arc/species/conformers.py | 74.60% <37.50%> (+0.23%) |
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| arc/species/conformers_test.py | 98.98% <100.00%> (+<0.01%) |
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| arc/species/species.py | 71.92% <100.00%> (-0.07%) |
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... and 1 file with indirect coverage changes
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Don't consider conformers for which RDKit could not compute energy, since we don't know how to rank the conformers by energy. This could potentially be problematic if one of these conformers has a lower E, but we can't return too much confs to the scheduler to be DFT'ed. We think that ARC's DFT scans may compensate if indeed a lower conformer exists. In addition, if all conformers have no FF energies, we return them all (a hypothetical case).