146 lines
5.5 KiB
Python
146 lines
5.5 KiB
Python
# Copyright 2013-2021 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 llnl.util.tty as tty
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from spack import *
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class Octopus(Package, CudaPackage):
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"""A real-space finite-difference (time-dependent) density-functional
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theory code."""
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homepage = "https://octopus-code.org/"
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url = "http://octopus-code.org/down.php?file=6.0/octopus-6.0.tar.gz"
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version('10.5', sha256='deb92e3491b0c6ac5736960d075b44cab466f528b69715ed44968ecfe2953ec4')
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version('10.0', sha256='ccf62200e3f37911bfff6d127ebe74220996e9c09383a10b1420c81d931dcf23')
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version('7.3', sha256='ad843d49d4beeed63e8b9a2ca6bfb2f4c5a421f13a4f66dc7b02f6d6a5c4d742')
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version('6.0', sha256='4a802ee86c1e06846aa7fa317bd2216c6170871632c9e03d020d7970a08a8198')
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version('5.0.1', sha256='3423049729e03f25512b1b315d9d62691cd0a6bd2722c7373a61d51bfbee14e0')
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variant('scalapack', default=False,
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description='Compile with Scalapack')
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variant('metis', default=False,
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description='Compile with METIS')
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variant('parmetis', default=False,
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description='Compile with ParMETIS')
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variant('netcdf', default=False,
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description='Compile with Netcdf')
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variant('arpack', default=False,
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description='Compile with ARPACK')
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depends_on('blas')
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depends_on('gsl@1.9:')
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depends_on('lapack')
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depends_on('libxc@2:2.99', when='@:5.99')
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depends_on('libxc@2:3.99', when='@6:7.99')
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depends_on('libxc@2:4.99', when='@8:9.99')
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depends_on('libxc@3:5.0.0', when='@10:')
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depends_on('mpi')
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depends_on('fftw@3:+mpi+openmp', when='@8:9.99')
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depends_on('fftw-api@3:', when='@10:')
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depends_on('metis@5:', when='+metis')
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depends_on('parmetis', when='+parmetis')
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depends_on('scalapack', when='+scalapack')
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depends_on('netcdf-fortran', when='+netcdf')
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depends_on('arpack-ng', when='+arpack')
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# optional dependencies:
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# TODO: etsf-io, sparskit,
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# feast, libfm, pfft, isf, pnfft
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def install(self, spec, prefix):
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lapack = spec['lapack'].libs
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blas = spec['blas'].libs
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args = []
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args.extend([
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'--prefix=%s' % prefix,
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'--with-blas=%s' % blas.ld_flags,
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'--with-lapack=%s' % lapack.ld_flags,
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'--with-gsl-prefix=%s' % spec['gsl'].prefix,
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'--with-libxc-prefix=%s' % spec['libxc'].prefix,
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'CC=%s' % spec['mpi'].mpicc,
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'FC=%s' % spec['mpi'].mpifc,
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'--enable-mpi',
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])
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if '^fftw' in spec:
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args.extend([
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'--with-fftw-prefix=%s' % spec['fftw'].prefix,
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])
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elif '^mkl' in spec:
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# As of version 10.0, Octopus depends on fftw-api instead
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# of FFTW. If FFTW is not in the dependency tree, then
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# it ought to be MKL as it is currently the only providers
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# available for fftw-api.
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args.extend([
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'FCFLAGS_FFTW=-I%s' % spec['mkl'].prefix.include.fftw
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])
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else:
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# To be foolproof, fail with a proper error message
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# if neither FFTW nor MKL are in the dependency tree.
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tty.die('Unsupported "fftw-api" provider, '
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'currently only FFTW and MKL are supported.\n'
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"Please report this issue on Spack's repository.")
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if '+metis' in spec:
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args.extend([
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'--with-metis-prefix=%s' % spec['metis'].prefix,
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])
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if '+parmetis' in spec:
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args.extend([
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'--with-parmetis-prefix=%s' % spec['parmetis'].prefix,
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])
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if '+netcdf' in spec:
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args.extend([
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'--with-netcdf-prefix=%s' % spec['netcdf-fortran'].prefix,
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'--with-netcdf-include=%s' %
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spec['netcdf-fortran'].prefix.include,
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])
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if '+arpack' in spec:
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arpack_libs = spec['arpack-ng'].libs.joined()
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args.extend([
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'--with-arpack={0}'.format(arpack_libs),
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])
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if '+mpi' in spec['arpack-ng']:
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args.extend([
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'--with-parpack={0}'.format(arpack_libs),
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])
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if '+scalapack' in spec:
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args.extend([
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'--with-blacs=%s' % spec['scalapack'].libs,
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'--with-scalapack=%s' % spec['scalapack'].libs
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])
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if '+cuda' in spec:
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args.extend([
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'--enable-cuda'
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])
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# --with-etsf-io-prefix=
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# --with-sparskit=${prefix}/lib/libskit.a
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# --with-pfft-prefix=${prefix} --with-mpifftw-prefix=${prefix}
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# --with-berkeleygw-prefix=${prefix}
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# When preprocessor expands macros (i.e. CFLAGS) defined as quoted
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# strings the result may be > 132 chars and is terminated.
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# This will look to a compiler as an Unterminated character constant
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# and produce Line truncated errors. To overcome this, add flags to
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# let compiler know that the entire line is meaningful.
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# TODO: For the lack of better approach, assume that clang is mixed
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# with GNU fortran.
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if (spec.satisfies('%apple-clang') or
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spec.satisfies('%clang') or
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spec.satisfies('%gcc')):
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args.extend([
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'FCFLAGS=-O2 -ffree-line-length-none'
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])
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configure(*args)
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make()
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# short tests take forever...
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# make('check-short')
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make('install')
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