• molecule analysis
• non polarised (k)
• polarised (k)
• non-colinear (k)
• spin-orbit (k)
• grid handling
• wavefunctions
• integration of stuff

Not all commands and variables in Qball match with those in Qbox. So, is there any documentation of all differences? If not, I can help

Example, I don't understand the second argument of "threshold_scf"

Output file for the final phase diagram and a function to read that output file back into the program. This functionality allows users to alter the final plot to suit their needs.

Besides a description of the manual installation procedure it would be nice to provide easy installation via PyPi or Conda (as in sisl).

Using a mix of apt and pypi packages the developer install worked fine on Ubuntu 17.10 for python3.

vtk and mayavi installed fine with pip