Closed godotalgorithm closed 11 months ago
Merging #171 (430d091) into main (206107f) will decrease coverage by
0.01%
. The diff coverage is71.42%
.
@@ Coverage Diff @@
## main #171 +/- ##
==========================================
- Coverage 66.89% 66.89% -0.01%
==========================================
Files 331 331
Lines 73890 73894 +4
==========================================
+ Hits 49428 49430 +2
- Misses 24462 24464 +2
Files Changed | Coverage Δ | |
---|---|---|
src/output/pdbout.F90 | 88.60% <66.66%> (-0.33%) |
:arrow_down: |
src/input/wrtkey.F90 | 64.58% <100.00%> (ø) |
This PR resolves #161 by printing partial charges to PDB output when the
PRTCHAR
keyword is specified, and resolves #162 by adding a more verbose error message when CMake detects Python without NumPy that includes suggestions for how to resolve the problem.Status