#!/usr/bin/env python

#################################################
from os import path, getcwd                     #
from os import chdir, system                    #
from shutil import copy, move                   #
from sys import argv				#
#################################################

# Define traj labels ############################

if len(argv) == 2:				#
	first=int(argv[1])			#
	last =int(argv[1])			#
else:						#
	first = 1				#
	last  = 500	                        #
                                                #
# Define calculation parameters #################
# this value will be used in the Job file #######
                                                #
JobName                 ='163v1R'		# Just a general lable: "JobName_NumTraj"
TimeLimit               ='120'                  # in hours:             "TimeLimit:00:00"
NCores                  ='24'			#
SubmissionSteps         ='1000'                 #
                                                #
#################################################

JobName = JobName  
here=getcwd()

for i in range(first,(last+1)):         #cicle on the trajectories      
        dir = '%.4d' % i                # define workdir 
	if path.exists(dir):
	        chdir(dir)                      # move in workdir

		if path.exists('outcome') and open('outcome').readline().split()[0] == 'UNCLEAR':

		        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'  % here  , 'Job-restart')

			lable = dir + '_R' + str((runs+1)) + '_' + JobName 
			modify = 'sed -e \"s|_JOBNAME_|%s|g\" Job-restart > 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') 	#################################################
			system('cat ID.job')
			move('outcome', 'outcome_%d' % runs)
	
	
		chdir('..')