pyqmmm.qm.pes_organizer

This script will return the the charge and spin into a more readable format.

Functions

get_iteration_pairs()	Reads through the qmscript.out and counts iterations per scan step.
get_scan_charges(final_scan_position)	Extracts charges from charge_mull.xls for each scan and stores them as a dict.
get_scan_spins(final_scan_position)	Extracts spin sections from mullpop for each scan and stores them as a dict.
pes_organizer()