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##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class Octopus(Package):
"""A real-space finite-difference (time-dependent) density-functional
theory code."""
homepage = "http://www.tddft.org/programs/octopus/"
url = "http://www.tddft.org/programs/octopus/down.php?file=5.0.1/octopus-5.0.1.tar.gz"
version('5.0.1', '2b6392ab67b843f9d4ca7413fc07e822')
depends_on('blas')
depends_on('gsl')
depends_on('lapack')
depends_on('libxc')
depends_on('mpi')
depends_on('fftw+mpi')
# optional dependencies:
# TODO: scalapack, metis, parmetis, netcdf, etsf_io, SPARSKIT, ARPACK,
# FEAST, Libfm, PFFT, ISF, PNFFT
def install(self, spec, prefix):
lapack = spec['lapack'].lapack_libs
blas = spec['blas'].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',
'--with-fft-lib=-L%s -lfftw3' % spec['fftw'].prefix.lib
# --with-blacs=${prefix}/lib/libscalapack.dylib
# --with-netcdf-prefix=netcdf-fortran
# --with-etsf-io-prefix=
# --with-sparskit=${prefix}/lib/libskit.a
# --with-pfft-prefix=${prefix} --with-mpifftw-prefix=${prefix}
# --with-arpack=${prefix}/lib/libarpack.dylib
# --with-parpack=${prefix}/lib/libparpack.dylib
# --with-metis-prefix=${prefix} --with-parmetis-prefix=${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 vercome 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('%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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