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# Copyright 2013-2018 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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
# See ../libxc/package.py for rationale and doc.
if '%intel' in self.spec:
flags += ' -xSSE4.2 -axAVX,CORE-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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