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libmultiscale/clients/test_lammps.py
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test_lammps.py
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#!/usr/bin/python3
# -*- coding: utf-8 -*-
################################################################
# ./python/test_lammps.py
################################################################
# author : Guillaume ANCIAUX (guillaume.anciaux@epfl.ch, g.anciaux@laposte.net)
# @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
#
# @date Mon Sep 08 23:40:22 2014
#
# @brief This describe the root objects to be combined
# into valid LM components
#
# @section LICENSE
#
# Copyright (©) 2010-2011 EPFL (Ecole Polytechnique Fédérale de Lausanne)
# Laboratory (LSMS - Laboratoire de Simulation en Mécanique des Solides)
#
# LibMultiScale is free software: you can redistribute it and/or modify it under the
# terms of the GNU Lesser General Public License as published by the Free
# Software Foundation, either version 3 of the License, or (at your option) any
# later version.
#
# LibMultiScale 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 Lesser General Public License for more
# details.
#
# You should have received a copy of the GNU Lesser General Public License
# along with LibMultiScale. If not, see <http://www.gnu.org/licenses/>.
################################################################
import pylibmultiscale as lm
################################################################
lm.loadModules()
Dim = 3
comm = lm.Communicator.getCommunicator()
nb_proc = comm.getNumberFreeProcs()
comm.addGroup('md', nb_proc)
md_group = lm.Communicator.getGroup('md')
dom = lm.DomainLammps3('md', md_group)
# print(dom.getPossibleKeywords())
dom.params.lammps_file = "lammps.in"
dom.params.create_header = True
dom.params.boundary = ['p', 'p', 'p']
dom.params.lattice = 'fcc'
A = 4.047971240341177
dom.params.lattice_size = A
dom.params.domain_geometry = "md_geom"
L = 5
dom.params.replica = [-L, L, -L, L, -L, L]
dom.params.lattice_origin = [.1, .1, .1]
gManager = lm.GeometryManager.getManager()
fManager = lm.FilterManager.getManager(Dim)
cube = lm.Cube(Dim, 'md_geom')
cube.params.bbox = [-L*A, L*A, -L*A, L*A, -L*A, L*A]
cube.init()
gManager.addGeometry(cube)
dom.init()
dom.performStep1()
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