"""
This input/test is to run MgO using ChemShel style input. DL_MONTE is
executed by command line (DL_MONTE is from the DL_MONTE package and not
embeded in ChemShel at present)

The file is modelled on the input file of butanol in the dl_poly folder 
"""

#Import the dlmonte (htk) module with alias "dlmonte"
import sys
import os

from collections import OrderedDict

from chemsh import *

####################################################################################
# this is the main routine for running DL_MONTE in chemsh-py
####################################################################################
#get the structure from fragment

mgo = Fragment(coords='mgo_supercell_4.pun', title='MgO')

my_dlm = DL_MONTE(
                  steps = 1000,
                  temperature = 800,
                  equilibration = 500,
                  move_atom = ["Mg core", "O core"],
                  move_vector = True,
                  frag=mgo,
                  pbc = 1,
                  ff='mgo.ff',
                  path='/home/ylu/Programs/dl_monte/2.07/bin/DLMONTE-SRL-VDW_dir-opt.X',
                  control='mgo.ctrl',
                 )

my_dlm.run()

