175 lines
6.2 KiB
Python
175 lines
6.2 KiB
Python
# Copyright 2013-2019 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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import os
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from spack import *
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TUNE_VARIANTS = (
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'none',
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'cp2k-lmax-4',
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'cp2k-lmax-5',
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'cp2k-lmax-6',
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'cp2k-lmax-7',
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)
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class Libint(AutotoolsPackage):
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"""Libint is a high-performance library for computing
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Gaussian integrals in quantum mechanics.
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"""
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homepage = "https://github.com/evaleev/libint"
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url = "https://github.com/evaleev/libint/archive/v2.1.0.tar.gz"
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version('2.6.0', sha256='4ae47e8f0b5632c3d2a956469a7920896708e9f0e396ec10071b8181e4c8d9fa')
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version('2.4.2', sha256='86dff38065e69a3a51d15cfdc638f766044cb87e5c6682d960c14f9847e2eac3')
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version('2.4.1', sha256='0513be124563fdbbc7cd3c7043e221df1bda236a037027ba9343429a27db8ce4')
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version('2.4.0', sha256='52eb16f065406099dcfaceb12f9a7f7e329c9cfcf6ed9bfacb0cff7431dd6019')
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version('2.2.0', sha256='f737d485f33ac819d7f28c6ce303b1f3a2296bfd2c14f7c1323f8c5d370bb0e3')
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version('2.1.0', sha256='43c453a1663aa1c55294df89ff9ece3aefc8d1bbba5ea31dbfe71b2d812e24c8')
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version('1.1.6', sha256='f201b0c621df678cfe8bdf3990796b8976ff194aba357ae398f2f29b0e2985a6')
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version('1.1.5', sha256='ec8cd4a4ba1e1a98230165210c293632372f0e573acd878ed62e5ec6f8b6174b')
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variant('fortran', default=False,
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description='Build & install Fortran bindings')
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variant('tune', default='none', multi=False,
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values=TUNE_VARIANTS,
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description='Tune libint for use with the given package')
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# Build dependencies
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depends_on('autoconf@2.52:', type='build')
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depends_on('automake', type='build')
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depends_on('libtool', type='build')
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# Libint 2 dependencies
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depends_on('boost', when='@2:')
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depends_on('gmp', when='@2:')
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for tvariant in TUNE_VARIANTS[1:]:
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conflicts('tune={0}'.format(tvariant), when='@:2.5.99',
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msg=('for versions prior to 2.6, tuning for specific'
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'codes/configurations is not supported'))
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def url_for_version(self, version):
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base_url = "https://github.com/evaleev/libint/archive"
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if version == Version('1.0.0'):
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return "{0}/LIBINT_1_00.tar.gz".format(base_url)
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elif version < Version('2.1.0'):
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return "{0}/release-{1}.tar.gz".format(base_url, version.dashed)
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else:
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return "{0}/v{1}.tar.gz".format(base_url, version)
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def autoreconf(self, spec, prefix):
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libtoolize()
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aclocal('-I', 'lib/autoconf')
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autoconf()
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if '@2.6.0:' in spec:
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# skip tarball creation and removal of dir with generated code
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filter_file(r'^(export::.*)\s+tgz$', r'\1', 'export/Makefile')
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@property
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def optflags(self):
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flags = '-O2'
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# Optimizations for the Intel compiler, suggested by CP2K
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# See ../libxc/package.py for rationale and doc.
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if '%intel' in self.spec:
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flags += ' -xSSE4.2 -axAVX,CORE-AVX2 -ipo'
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return flags
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def setup_build_environment(self, env):
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# Set optimization flags
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env.set('CFLAGS', self.optflags)
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env.set('CXXFLAGS', self.optflags)
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# Change AR to xiar if we compile with Intel and we
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# find the executable
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if '%intel' in self.spec and which('xiar'):
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env.set('AR', 'xiar')
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def configure_args(self):
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config_args = ['--enable-shared']
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optflags = self.optflags
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# Optimization flag names have changed in libint 2
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if self.version < Version('2.0.0'):
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config_args.extend([
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'--with-cc-optflags={0}'.format(optflags),
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'--with-cxx-optflags={0}'.format(optflags)
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])
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else:
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config_args.extend([
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'--with-cxx-optflags={0}'.format(optflags),
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'--with-cxxgen-optflags={0}'.format(optflags)
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])
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# Options required by CP2K, removed in libint 2
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if self.version < Version('2.0.0'):
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config_args.extend([
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'--with-libint-max-am=5',
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'--with-libderiv-max-am1=4'
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])
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if '@2.6.0:' in self.spec:
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config_args += ['--with-libint-exportdir=generated']
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tune_value = self.spec.variants['tune'].value
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if tune_value.startswith('cp2k'):
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lmax = int(tune_value.split('-lmax-')[1])
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config_args += [
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'--enable-eri=1',
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'--enable-eri2=1',
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'--enable-eri3=1',
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'--with-max-am={0}'.format(lmax),
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'--with-eri-max-am={0},{1}'.format(lmax, lmax - 1),
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'--with-eri2-max-am={0},{1}'.format(lmax + 2, lmax + 1),
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'--with-eri3-max-am={0},{1}'.format(lmax + 2, lmax + 1),
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'--with-opt-am=3',
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# keep code-size at an acceptable limit,
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# cf. https://github.com/evaleev/libint/wiki#program-specific-notes:
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'--enable-generic-code',
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'--disable-unrolling',
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]
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return config_args
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@property
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def build_targets(self):
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if '@2.6.0:' in self.spec:
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return ['export']
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return []
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@when('@2.6.0:')
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def install(self, spec, prefix):
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"""
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Starting from libint 2.6.0 we're using the 2-stage build
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to get support for the Fortran bindings, required by some
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packages (CP2K notably).
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"""
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# upstream says that using configure/make for the generated code
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# is deprecated and one should use CMake, but with the currently
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# recent 2.7.0.b1 it still doesn't work
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with working_dir(os.path.join(self.build_directory, 'generated')):
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# straight from the AutotoolsPackage class:
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options = [
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'--prefix={0}'.format(prefix),
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'--enable-shared',
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'--with-cxx-optflags={0}'.format(self.optflags),
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]
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if '+fortran' in spec:
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options += ['--enable-fortran']
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configure = Executable('./configure')
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configure(*options)
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make()
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make('install')
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