File: notselective.py

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p4vasp 0.3.30%2Bdfsg-5
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#!/usr/bin/python
#  p4vasp is a GUI-program and a library for processing outputs of the
#  Vienna Ab-inition Simulation Package (VASP)
#  (see http://cms.mpi.univie.ac.at/vasp/Welcome.html)
#
#  Copyright (C) 2003  Orest Dubay <odubay@users.sourceforge.net>
#
#  This program is free software; you can redistribute it and/or modify
#  it under the terms of the GNU General Public License as published by
#  the Free Software Foundation; either version 2 of the License, or
#  (at your option) any later version.
#
#  This program is distributed in the hope that it will be useful,
#  but WITHOUT ANY WARRANTY; without even the implied warranty of
#  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#  GNU General Public License for more details.
#
#   You should have received a copy of the GNU General Public License
#  along with this program; if not, write to the Free Software
#  Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA

######################################################################
# DESCRIPTION:                                                       #
######################################################################
# Removes the selective dynamics from the inputfile                  #
######################################################################

from p4vasp.Structure import *
from p4vasp.sellang import *
from p4vasp.SystemPM import *
from sys import *

# Read the structure.

p=Structure(argv[1])
p.setSelective(0)                       # Selective mode.
p.write("%s.notselective"%argv[1])      # Write the output.