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##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
#
# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
# This program 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) version 2.1, February 1999.
#
# 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 terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser 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
##############################################################################
from spack import *
import os
import datetime as dt
class Lammps(MakefilePackage):
"""LAMMPS stands for Large-scale Atomic/Molecular Massively
Parallel Simulator."""
homepage = "http://lammps.sandia.gov/"
url = "https://github.com/lammps/lammps/archive/stable_17Nov2016.tar.gz"
version('2016.11.17', '8aecc58a39f9775203517c62a592d13b')
def url_for_version(self, version):
vdate = dt.datetime.strptime(str(version), "%Y.%m.%d")
return "https://github.com/lammps/lammps/archive/stable_{0}.tar.gz".format(
vdate.strftime("%d%b%Y"))
supported_packages = ['voronoi', 'rigid', 'user-nc-dump',
'user-atc', 'meam', 'manybody']
for pkg in supported_packages:
variant(pkg, default=False,
description='Activate the {0} package'.format(pkg))
variant('lib', default=True,
description='Build the liblammps in addition to the executable')
depends_on('mpi')
depends_on('fftw')
depends_on('voropp', when='+voronoi')
depends_on('netcdf+mpi', when='+user-nc-dump')
depends_on('blas', when='+user-atc')
depends_on('lapack', when='+user-atc')
def setup_environment(self, spack_env, run_env):
self.target_name = self.compiler.name
def edit(self, spec, prefix):
config = []
config.append('CC = c++')
if self.compiler.name == 'intel':
# This is taken from MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
config.append('OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits') # noqa: E501
config.append('CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS)') # noqa: E501
config.append('LINKFLAGS = -qopenmp $(OPTFLAGS)')
else:
# This is taken from MAKE/OPTIONS/Makefile.g++
config.append('OPTFLAGS = -O3')
config.append('CCFLAGS = -fopenmp')
config.append('LINKFLAGS = -fopenmp $(OPTFLAGS)')
config.append('SHFLAGS = -fPIC')
config.append('DEPFLAGS = -M')
config.append('LINK = c++')
config.append('LIB = ')
config.append('SIZE = size')
config.append('ARCHIVE = ar')
config.append('ARFLAGS = -rc')
config.append('SHLIBFLAGS = -shared')
config.append('LMP_INC = -DLAMMPS_GZIP')
mpi_path = self.spec['mpi'].prefix.lib
mpi_inc = self.spec['mpi'].prefix.include
config.append(
'MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -I{0}'.format(
mpi_inc))
config.append('MPI_PATH = -L{0}'.format(mpi_path))
config.append('MPI_LIB = {0}'.format(
' '.join(self.spec['mpi'].mpicxx_shared_libs)))
config.append('FFT_INC = -DFFT_FFTW3 -L{0}'.format(
self.spec['fftw'].prefix.include))
config.append('FFT_PATH = -L{0}'.format(self.spec['fftw'].prefix.lib))
config.append('FFT_LIB = -lfftw3')
config.append('JPG_INC = ')
config.append('JPG_PATH = ')
config.append('JPG_LIB = ')
makefile_inc_template = \
join_path(os.path.dirname(self.module.__file__),
'Makefile.inc')
with open(makefile_inc_template, "r") as fhr:
config.extend(fhr.read().split('\n'))
with working_dir('src/MAKE/'):
with open('Makefile.{0}'.format(self.target_name), 'w') as fh:
fh.write('\n'.join(config))
def build_meam(self):
with working_dir('lib/meam'):
filter_file(r'EXTRAMAKE = Makefile.lammps.ifort',
'EXTRAMAKE = Makefile.lammps.spack',
'Makefile.ifort')
filter_file('F90 = *ifort',
'F90 = {0}'.format(self.compiler.fc),
'Makefile.ifort')
with open('Makefile.lammps.spack', 'w') as fh:
syslib = ''
syspath = ''
if self.compiler.name == 'gcc':
syslib = '-lgfortran'
elif self.compiler.name == 'intel':
syslib = '-lifcore'
makefile = ['meam_SYSINC =',
'meam_SYSLIB = {0}'.format(syslib),
'meam_SYSPATH = {0}'.format(syspath)]
fh.write('\n'.join(makefile))
make('lib', '-f', 'Makefile.ifort')
def build_user_atc(self):
with working_dir('lib/atc'):
filter_file(r'CC =.*',
'CC = {0}'.format(self.compiler.cxx),
'Makefile.icc')
mpi_include = self.spec['mpi'].prefix.include
filter_file(r'CCFLAGS = *',
'CCFLAGS = -I{0} '.format(mpi_include),
'Makefile.icc')
filter_file('LINK =.*',
'LINK = {0}'.format(self.compiler.cxx),
'Makefile.icc')
make('lib', '-f', 'Makefile.icc')
with open('Makefile.lammps', 'w') as fh:
lapack_blas = (self.spec['lapack'].libs +
self.spec['blas'].libs)
makefile = [
'user-atc_SYSINC =',
'user-atc_SYSLIB = {0}'.format(lapack_blas.ld_flags),
'user-atc_SYSPATH = ']
fh.write('\n'.join(makefile))
def build_voronoi(self):
# no need to set the voronoi_SYS variable in Makefile.lammps
# since the spack wrapper takes care of the path
with working_dir('src/VORONOI'):
filter_file(r'#include "voro\+\+\.hh"',
'#include <voro++/voro++.hh>',
'compute_voronoi_atom.h')
def build(self, spec, prefix):
for pkg in self.supported_packages:
if '+{0}'.format(pkg) in spec:
_build_pkg_name = 'build_{0}'.format(pkg.replace('-', '_'))
if hasattr(self, _build_pkg_name):
_build_pkg = getattr(self, _build_pkg_name)
_build_pkg()
with working_dir('src'):
make('yes-{0}'.format(pkg))
with working_dir('src'):
make(self.target_name)
if '+lib' in spec:
make('mode=shlib', self.target_name)
def install(self, spec, prefix):
with working_dir('src'):
mkdirp(prefix.bin)
install('lmp_{0}'.format(self.target_name), prefix.bin)
if '+lib' in spec:
mkdirp(prefix.lib)
install('liblammps_{0}.{1}'.format(self.target_name,
dso_suffix), prefix.lib)
# TODO: install the necessary headers
mkdirp(prefix.include)
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