master
pyscf
Repository badge with BPlus rating
View on GitHub
Grade
Name
Complexity
Churn
Issues
A
examples\geomopt\12-mcscf_excited_states.py
 2 1
A
examples\pbc\25-k_points_mpi_ccsd.py
 2 -
A
examples\scf\10-glycine.py
 1 1
A
examples\pbc\27-multigrid.py
 1 -
A
examples\geomopt\14-with_solvent.py
 1 1
A
examples\pbc\29-eom_ccsd_Ta.py
 1 -
A
conda\meta.yaml
 2 -
A
examples\pbc\30-ao_value_on_grid.py
 1 -
A
examples\grad\01-scf_grad.py
 2 -
A
examples\pbc\30-overlap_periodic_cell.py
 1 -
A
.github\workflows\ci_macos\python_deps.sh
 3 -
A
examples\scf\15-initial_guess.py
 4 1
A
examples\scf\14-restart.py
 3 -
A
examples\qmmm\11-newton.py
 1 1
A
examples\pbc\47-pywannier90.py
 1 -
A
examples\pbc\46-k_point_eom_ccsd_rhf.py
 1 -
A
examples\pbc\35-range_separated_density_fit.py
 1 1
A
examples\ao2mo\01-outcore.py
 1 2
A
examples\fci\33-rotate_wfn.py
 2 1
A
examples\pbc\05-input_pp.py
 1 1