Closed alongd closed 1 year ago
Merging #611 (b5a765b) into main (a41eb1e) will increase coverage by
0.00%
. The diff coverage is0.00%
.
@@ Coverage Diff @@
## main #611 +/- ##
=======================================
Coverage 72.16% 72.16%
=======================================
Files 97 97
Lines 25562 25564 +2
Branches 5391 5392 +1
=======================================
+ Hits 18447 18449 +2
- Misses 5756 5757 +1
+ Partials 1359 1358 -1
Impacted Files | Coverage Δ | |
---|---|---|
arc/scheduler.py | 20.24% <0.00%> (-0.03%) |
:arrow_down: |
... and 1 file with indirect coverage changes
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I got the following trace when running C2H5NO2 (smiles
[O-][N+](=O)CC
) at CBS-QB3:Some debugging exposed that ARC tried to troubleshoot the second conformer (index 1), but the Species
.conformers_before_opt
attribute contained only a tuple of length 1 with XYZ.A check for the iterator was now added to avoid crashing.