codecov-io
commented
3 years ago Codecov Report
Merging #28 into development will decrease coverage by
67.95%. The diff coverage is4.45%.
@@ Coverage Diff @@
## development #28 +/- ##
===============================================
- Coverage 77.94% 9.99% -67.96%
===============================================
Files 13 15 +2
Lines 798 1121 +323
===============================================
- Hits 622 112 -510
- Misses 176 1009 +833 | Impacted Files | Coverage Δ | |
|---|---|---|
| src/properties/JCProperties.jl | 0.00% <0.00%> (ø) |
|
| src/properties/PropHelpers.jl | 0.00% <0.00%> (ø) |
|
| src/rhf/energy/Energy.jl | 0.00% <0.00%> (ø) |
|
| src/rhf/energy/EnergyHelpers.jl | 0.00% <ø> (ø) |
|
| src/rhf/energy/SCF.jl | 0.00% <0.00%> (ø) |
|
| src/rhf/gradient/GradHelpers.jl | 0.00% <0.00%> (ø) |
|
| src/rhf/gradient/Gradient.jl | 0.00% <0.00%> (ø) |
|
| src/basis/JCBasis.jl | 56.07% <93.75%> (-43.93%) |
:arrow_down: |
| src/basis/BasisHelpers.jl | 100.00% <100.00%> (ø) |
|
| src/io/JCInput.jl | 100.00% <100.00%> (ø) |
|
| ... and 11 more |
Dipole moments can now be computed for molecules, using information acquired from RHF calculations. Other changes have been made as well:
The code has been refactored slightly Print output has been changed for SCF calculations