Closed bgpeyton closed 7 years ago
Merging #52 into master will decrease coverage by
4.71%
. The diff coverage is58.82%
.
@@ Coverage Diff @@
## master #52 +/- ##
==========================================
- Coverage 90.98% 86.27% -4.72%
==========================================
Files 8 9 +1
Lines 233 255 +22
==========================================
+ Hits 212 220 +8
- Misses 21 35 +14
Mostly housekeeping on SCF and molecule class. Changed SCF.py to edit class variables (like molecule.C, molecule.D etc) instead of just editing a local version and returning at the end (makes adding SOSCF in-line easier). Molecule class also extended to include g and F. Non-working SOSCF code included for importing purposes.