MolSSI-Education / QM_2017_SSS_Team11

BSD 3-Clause "New" or "Revised" License
0 stars 4 forks source link

Update to SCF + molecule + beta SOSCF #52

Closed bgpeyton closed 7 years ago

bgpeyton commented 7 years ago

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.

codecov[bot] commented 7 years ago

Codecov Report

Merging #52 into master will decrease coverage by 4.71%. The diff coverage is 58.82%.

@@            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