dft_tools/test/python/wien2k_convert.py

################################################################################
#
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
#
# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
#
# TRIQS 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 3 of the License, or (at your option) any later
# version.
#
# TRIQS 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
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
#
################################################################################

from h5 import *
from triqs.utility.comparison_tests import *
from triqs.utility.h5diff import h5diff 
import triqs.utility.mpi as mpi

from triqs_dft_tools.converters import Wien2kConverter

Converter = Wien2kConverter(filename='SrVO3')
Converter.hdf_file = 'wien2k_convert.out.h5'
Converter.convert_dft_input()

Converter.convert_parproj_input()

if mpi.is_master_node():
    h5diff('wien2k_convert.out.h5','wien2k_convert.ref.h5')