Source code for httk.iface.spglib_if

# 
#    The high-throughput toolkit (httk)
#    Copyright (C) 2012-2015 Rickard Armiento
#
#    This program is free software: you can redistribute it and/or modify
#    it under the terms of the GNU Affero General Public License as
#    published by the Free Software Foundation, either version 3 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 Affero General Public License for more details.
#
#    You should have received a copy of the GNU Affero General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.

from httk.atomistic.data import periodictable
from httk.atomistic import Structure
from httk.core import *
    

def spglib_out_to_struct(out):
    cell = FracVector.from_floats(out[0].tolist())
    coords = FracVector.from_floats(out[1].tolist()) 
    occupations = out[2]
    print("OCCUPATIONS:", occupations)
    return Structure.create(cell=cell, coords=coords, occupations=occupations)