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# Copyright 2013-2021 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)
import os
from spack import *
TUNE_VARIANTS = (
'none',
'cp2k-lmax-4',
'cp2k-lmax-5',
'cp2k-lmax-6',
'cp2k-lmax-7',
'molgw-lmax-4',
'molgw-lmax-5',
'molgw-lmax-6',
'molgw-lmax-7',
)
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('2.6.0', sha256='4ae47e8f0b5632c3d2a956469a7920896708e9f0e396ec10071b8181e4c8d9fa')
version('2.4.2', sha256='86dff38065e69a3a51d15cfdc638f766044cb87e5c6682d960c14f9847e2eac3')
version('2.4.1', sha256='0513be124563fdbbc7cd3c7043e221df1bda236a037027ba9343429a27db8ce4')
version('2.4.0', sha256='52eb16f065406099dcfaceb12f9a7f7e329c9cfcf6ed9bfacb0cff7431dd6019')
version('2.2.0', sha256='f737d485f33ac819d7f28c6ce303b1f3a2296bfd2c14f7c1323f8c5d370bb0e3')
version('2.1.0', sha256='43c453a1663aa1c55294df89ff9ece3aefc8d1bbba5ea31dbfe71b2d812e24c8')
version('1.1.6', sha256='f201b0c621df678cfe8bdf3990796b8976ff194aba357ae398f2f29b0e2985a6')
version('1.1.5', sha256='ec8cd4a4ba1e1a98230165210c293632372f0e573acd878ed62e5ec6f8b6174b')
variant('fortran', default=False,
description='Build & install Fortran bindings')
variant('tune', default='none', multi=False,
values=TUNE_VARIANTS,
description='Tune libint for use with the given package')
# 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:')
for tvariant in TUNE_VARIANTS[1:]:
conflicts('tune={0}'.format(tvariant), when='@:2.5.99',
msg=('for versions prior to 2.6, tuning for specific'
'codes/configurations is not supported'))
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()
if '@2.6.0:' in spec:
# skip tarball creation and removal of dir with generated code
filter_file(r'^(export::.*)\s+tgz$', r'\1', 'export/Makefile')
@property
def optflags(self):
flags = '-O2'
# microarchitecture-specific optimization flags should be controlled
# by Spack, otherwise we may end up with contradictory or invalid flags
# see https://github.com/spack/spack/issues/17794
return flags
def setup_build_environment(self, env):
# Set optimization flags
env.set('CFLAGS', self.optflags)
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'):
env.set('AR', 'xiar')
def configure_args(self):
config_args = ['--enable-shared']
# Optimization flag names have changed in libint 2
if self.version < Version('2.0.0'):
config_args.extend([
'--with-cc-optflags={0}'.format(self.optflags),
'--with-cxx-optflags={0}'.format(self.optflags)
])
else:
config_args.extend([
'--with-cxx-optflags={0}'.format(self.optflags),
'--with-cxxgen-optflags={0}'.format(self.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'
])
if '@2.6.0:' in self.spec:
config_args += ['--with-libint-exportdir=generated']
tune_value = self.spec.variants['tune'].value
if tune_value.startswith('cp2k'):
lmax = int(tune_value.split('-lmax-')[1])
config_args += [
'--enable-eri=1',
'--enable-eri2=1',
'--enable-eri3=1',
'--with-max-am={0}'.format(lmax),
'--with-eri-max-am={0},{1}'.format(lmax, lmax - 1),
'--with-eri2-max-am={0},{1}'.format(lmax + 2, lmax + 1),
'--with-eri3-max-am={0},{1}'.format(lmax + 2, lmax + 1),
'--with-opt-am=3',
# keep code-size at an acceptable limit,
# cf. https://github.com/evaleev/libint/wiki#program-specific-notes:
'--enable-generic-code',
'--disable-unrolling',
]
if tune_value.startswith('molgw'):
lmax = int(tune_value.split('-lmax-')[1])
config_args += [
'--enable-1body=1',
'--enable-eri=0',
'--enable-eri2=0',
'--enable-eri3=0',
'--with-multipole-max-order=0',
'--with-max-am={0}'.format(lmax),
'--with-eri-max-am={0}'.format(lmax),
'--with-eri2-max-am={0}'.format(lmax),
'--with-eri3-max-am={0}'.format(lmax),
'--with-opt-am=2',
'--enable-contracted-ints',
# keep code-size at an acceptable limit,
# cf. https://github.com/evaleev/libint/wiki#program-specific-notes:
'--enable-generic-code',
'--disable-unrolling',
]
return config_args
@property
def build_targets(self):
if '@2.6.0:' in self.spec:
return ['export']
return []
@when('@2.6.0:')
def install(self, spec, prefix):
"""
Starting from libint 2.6.0 we're using the 2-stage build
to get support for the Fortran bindings, required by some
packages (CP2K notably).
"""
# upstream says that using configure/make for the generated code
# is deprecated and one should use CMake, but with the currently
# recent 2.7.0.b1 it still doesn't work
with working_dir(os.path.join(self.build_directory, 'generated')):
# straight from the AutotoolsPackage class:
options = [
'--prefix={0}'.format(prefix),
'--enable-shared',
'--with-cxx-optflags={0}'.format(self.optflags),
]
if '+fortran' in spec:
options += ['--enable-fortran']
configure = Executable('./configure')
configure(*options)
make()
make('install')
def patch(self):
# Use Fortran compiler to link the Fortran example, not the C++
# compiler
if '+fortran' in self.spec:
filter_file('$(CXX) $(CXXFLAGS)', '$(FC) $(FCFLAGS)',
'export/fortran/Makefile', string=True)
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