Wrapper class aroud SCF + psinought + zand/nozand for better usability #3
Description
The repeated steps of the SCF + psinought + zand can be put inside a wrapper executable, where it would be advantageous to have a class that keeps track of which steps are successful in the calculation. It should be able to save, clean and restart any given calculation, which is possible but cumbersome to do manually at the moment.