Source code for httk.atomistic.results.relaxedcellresult
#
# 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/>.
import httk
from httk.atomistic import Structure, Cell, Compound
[docs]class Result_RelaxedCellResult(httk.Result):
@httk.httk_typed_init({'computation': httk.Computation, 'compound': Compound, 'relaxed_structure': Structure, 'primitive_cell': Cell, 'volume_per_atom': float, 'minimum_energy': float})
def __init__(self, computation, compound, relaxed_structure, primitive_cell, volume_per_atom, minimum_energy):
self.computation = computation
self.compound = compound
self.relaxed_structure = relaxed_structure
self.volume_per_atom = volume_per_atom
self.primitive_cell = primitive_cell
self.minimum_energy = minimum_energy