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