test_run.py

from main_conversion import serial_conversion
from UFF4MOF_construction import UFF4MOF
from UFF_construction import UFF
from Dreiding_construction import Dreiding
from zeoliteFFs_construction import MZHB
from ZIFFF_construction import ZIFFF

if __name__ == '__main__':

	optional_arguments = {'force_field':UFF4MOF, 
					  'ff_string':'UFF4MOF', 
					  'small_molecule_force_field':'TIP4P', 
					  'charges':False,
					  'replication':'1x1x1', 
					  'read_cifs_pymatgen':False,
					  'add_molecule':None}

	#optional_arguments = {'force_field':UFF4MOF, 
	#					  'ff_string':'UFF4MOF', 
	#					  'small_molecule_force_field':'TIP4P', 
	#					  'charges':False,
	#					  'replication':'1x1x1', 
	#					  'read_cifs_pymatgen':False,
	#					  'add_molecule':('water','TIP3P_long',0)}

	#optional_arguments = {'force_field':UFF4MOF, 
	#				  'ff_string':'UFF4MOF', 
	#				  'small_molecule_force_field':None, 
	#				  'charges':False,
	#				  'replication':'1x1x1', 
	#				  'read_cifs_pymatgen':False,
	#				  'add_molecule':None}

	serial_conversion('unopt_cifs', **optional_arguments)
	#serial_conversion('check_cifs', **optional_arguments)