Closed nateharms closed 4 years ago
Merging #71 into master will increase coverage by
0.54%
. The diff coverage is76.92%
.
@@ Coverage Diff @@
## master #71 +/- ##
==========================================
+ Coverage 64.12% 64.66% +0.54%
==========================================
Files 27 27
Lines 4621 4641 +20
==========================================
+ Hits 2963 3001 +38
+ Misses 1658 1640 -18
Impacted Files | Coverage Δ | |
---|---|---|
autotst/conformer/systematic.py | 74.50% <70.00%> (+13.29%) |
:arrow_up: |
autotst/conformer/systematic_test.py | 96.96% <100.00%> (+0.30%) |
:arrow_up: |
autotst/reaction.py | 79.66% <0.00%> (-0.43%) |
:arrow_down: |
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@davidfarinajr or @skrsna can one of y'all look through this and merge it in?
Merging this in because it's passing everything and @skrsna's comments have been addressed
We were running into issues where the conformer analysis wasn't working 100% on XSEDE. Specifically, calculators were being reused and we're causing issues when trying to find low energy conformers. This PR addresses that.