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##############################################################################
# Copyright (c) 2013-2017, 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/spack/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 *
class Libint(AutotoolsPackage):
"""Libint is a high-performance library for computing
Gaussian integrals in quantum mechanics.
"""
homepage = "https://github.com/evaleev/libint"
url = "https://github.com/evaleev/libint/archive/v2.1.0.tar.gz"
version('2.2.0', 'da37dab862fb0b97a7ed7d007695ef47')
version('2.1.0', 'd0dcb985fe32ddebc78fe571ce37e2d6')
version('1.1.6', '990f67b55f49ecc18f32c58da9240684')
version('1.1.5', '379b7d0718ff398715d6898807adf628')
# Build dependencies
depends_on('autoconf@2.52:', type='build')
depends_on('automake', type='build')
depends_on('libtool', type='build')
# Libint 2 dependencies
depends_on('boost', when='@2:')
depends_on('gmp', when='@2:')
def url_for_version(self, version):
base_url = "https://github.com/evaleev/libint/archive"
if version == Version('1.0.0'):
return "{0}/LIBINT_1_00.tar.gz".format(base_url)
elif version < Version('2.1.0'):
return "{0}/release-{1}.tar.gz".format(base_url, version.dashed)
else:
return "{0}/v{1}.tar.gz".format(base_url, version)
def autoreconf(self, spec, prefix):
libtoolize()
aclocal('-I', 'lib/autoconf')
autoconf()
@property
def optflags(self):
flags = '-O2'
# Optimizations for the Intel compiler, suggested by CP2K
if '%intel' in self.spec:
# -xSSE2 will make it usable on old architecture
flags += ' -xSSE2 -xAVX -axCORE-AVX2 -ipo'
return flags
def setup_environment(self, build_env, run_env):
# Set optimization flags
build_env.set('CFLAGS', self.optflags)
build_env.set('CXXFLAGS', self.optflags)
# Change AR to xiar if we compile with Intel and we
# find the executable
if '%intel' in self.spec and which('xiar'):
build_env.set('AR', 'xiar')
def configure_args(self):
config_args = ['--enable-shared']
optflags = self.optflags
# Optimization flag names have changed in libint 2
if self.version < Version('2.0.0'):
config_args.extend([
'--with-cc-optflags={0}'.format(optflags),
'--with-cxx-optflags={0}'.format(optflags)
])
else:
config_args.extend([
'--with-cxx-optflags={0}'.format(optflags),
'--with-cxxgen-optflags={0}'.format(optflags)
])
# Options required by CP2K, removed in libint 2
if self.version < Version('2.0.0'):
config_args.extend([
'--with-libint-max-am=5',
'--with-libderiv-max-am1=4'
])
return config_args
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