#!/usr/bin/env python
import sys, commands
from os import path, getcwd
from os import chdir, system, mkdir
from shutil import copy
import numpy as np

first = 1
last = 500

# Define calculation parameters #################
# this value will be used in the Job file #######
						#
JobName			='163v1p'	# Just a general lable: "JobName_NumTraj"
TimeLimit		='100'			# in hours:		"TimeLimit:00:00"
NCores			='24'			#
SubmissionSteps         ='500'                 #
						#
#################################################

here=getcwd()				#workdir
for i in range(first,(last+1)):
	traj= '%.4d' % i		# define working directory
	newdir=path.join(here, traj)	# updating mypath
	propdir=newdir + '_longpropagation'

	if not path.exists(newdir): 
		print "folder", newdir, "not found. exiting..."
		quit()

	if path.exists(newdir + '_longpropagation'):
		continue

	if not path.exists(newdir + '/outcome'):
		continue

	outcome = open(newdir + '/outcome').readlines()
	if not 'REACTION' in outcome[0]:
		continue

	system('cp -r {} {}'.format(newdir, propdir) )

	chdir(propdir)
	if path.exists('STOPCAR'):
		system('rm STOPCAR')

	runs = -1                                                       # check number of runs 
	while path.exists('XDATCAR_%d' % (runs+1)): runs += 1           #                                                       
	copy('CONTCAR_%d' % runs, 'POSCAR')                             #	

	copy('%s/INPUTS/Job-restart-propagation'		% here	, 'Job-restart-propagation')			#

	lable = traj + '_' + JobName							
	modify = 'sed -e \"s|_JOBNAME_|%s|g\" Job-restart-propagation > Job' % lable 		# modify the Jobfile
	system(modify)								#
	modify = 'sed -i \"s|_TIMELIMIT_|%s|g\" Job' % TimeLimit		#
	system(modify)								#
	modify = 'sed -i \"s|_NCORES_|%s|g\" Job' % NCores			#
       	system(modify)								#
	modify = 'sed -i \"s|_SUBSTEPS_|%s|g\" Job' % SubmissionSteps           #       
	system(modify)

	system('sbatch Job > ID.job')	# RUN JOB #######################################
	system('cat ID.job')