#!/usr/bin/env python

#==============================================================================

# Jonas Kaufman jlkaufman@hmc.edu

# July 20, 2015

# Script to convert a bestsqs.out file from ATAT to a POSCAR file for use

# with VASP

# Uses direct coordinates

#==============================================================================

"""

Make script executable using 'chmod +x _____.py' to call as bash script

Requires Cell.py

"""

from Cell import *

# get filenames

sqs = raw_input('SQS filename (input): ')

if not sqs: sqs = 'bestsqs.out'

print sqs,'\n'

pos = raw_input('POSCAR filename (output):')

if not pos: pos = 'POSCAR'

print pos,'\n'

# load SQS

print 'Converting SQS...'

cell = Cell().loadFromSQS(sqs)

print 'Done\n'

# send to POSCAR

print 'Sending to POSCAR...'

cell.sendToPOSCAR(pos)

print 'Done\n'