main.py File Reference

This module sets initial parameters from GAMESS output, creates initial system, and executes runMD script. More...

Classes
class	main.TestConstructActiveSpace

Functions
def	main.construct_active_space
def	main.sanity_check
def	main.main
	Finds the keywords and their patterns and extracts the parameters. More...

Detailed Description

This module sets initial parameters from GAMESS output, creates initial system, and executes runMD script.

It returns the data from runMD for debugging the code.