b3dd95bd62
* cp2k: archive the Makefile after a successful installation * cp2k: all checksums are now sha256 * libint: all checksums are now sha256 + added versions 2.4.X * libxc: all checksums are now sha256 + added version 4.3.2 * cp2k: os.path.join instead of join_path + simplified openmp flags * cp2k: turned into a MakefilePackage * cp2k: refactored edit method so that Makefile writing happens last
93 lines
3.3 KiB
Python
93 lines
3.3 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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from spack import *
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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('2.4.2', 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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# 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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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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@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_environment(self, build_env, run_env):
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# Set optimization flags
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build_env.set('CFLAGS', self.optflags)
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build_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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build_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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return config_args
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