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| -rw-r--r-- | var/spack/repos/builtin/packages/octopus/package.py | 86 |
1 files changed, 86 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/octopus/package.py b/var/spack/repos/builtin/packages/octopus/package.py new file mode 100644 index 0000000000..6fa2e0368f --- /dev/null +++ b/var/spack/repos/builtin/packages/octopus/package.py @@ -0,0 +1,86 @@ +############################################################################## +# 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): + args = [] + args.extend([ + '--prefix=%s' % prefix, + '--with-blas=%s' % to_link_flags( + spec['blas'].blas_shared_lib), + '--with-lapack=%s' % to_link_flags( + spec['lapack'].lapack_shared_lib), + '--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} + ]) + + # Supposedly configure does not pick up the required flags for gfortran + # Without it there are: + # Error: Line truncated @ global.F90:157:132 + # Error: Unterminated character constant @ global.F90:157:20 + 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') |