From e2fea1e1e6887a0322b1bb6e5ba68f90b4263ce3 Mon Sep 17 00:00:00 2001 From: Michael Kuron Date: Sat, 18 Nov 2017 03:01:15 +0100 Subject: siesta: new package (#6346) * siesta: new package * siesta: use libs instead of ld_flags everywhere --- var/spack/repos/builtin/packages/siesta/package.py | 78 ++++++++++++++++++++++ 1 file changed, 78 insertions(+) create mode 100644 var/spack/repos/builtin/packages/siesta/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/siesta/package.py b/var/spack/repos/builtin/packages/siesta/package.py new file mode 100644 index 0000000000..bfe225ef71 --- /dev/null +++ b/var/spack/repos/builtin/packages/siesta/package.py @@ -0,0 +1,78 @@ +############################################################################## +# Copyright (c) 2013-2017, 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/spack/spack +# Please also see the NOTICE and LICENSE files 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 Siesta(Package): + """SIESTA performs electronic structure calculations and ab initio molecular + dynamics simulations of molecules and solids.""" + + homepage = "https://departments.icmab.es/leem/siesta/" + url = "https://launchpad.net/siesta/4.0/4.0.1/+download/siesta-4.0.1.tar.gz" + + version('4.0.1', '5cb60ce068f2f6e84fa9184ffca94c08') + + depends_on('mpi') + depends_on('blas') + depends_on('lapack') + depends_on('scalapack') + + phases = ['configure', 'build', 'install'] + + def configure(self, spec, prefix): + sh = which('sh') + configure_args = ['--enable-mpi', + '--with-blas=%s' % spec['blas'].libs, + '--with-lapack=%s' % spec['lapack'].libs, + # need to include BLAS below because Intel MKL's + # BLACS depends on BLAS, otherwise the compiler + # test fails + '--with-blacs=%s' % (spec['scalapack'].libs + + spec['blas'].libs), + '--with-scalapack=%s' % spec['scalapack'].libs, + # need to specify MPIFC explicitly below, otherwise + # Intel's mpiifort is not found + 'MPIFC=%s' % spec['mpi'].mpifc + ] + with working_dir('Obj'): + sh('../Src/configure', *configure_args) + sh('../Src/obj_setup.sh') + with working_dir('Obj_trans', create=True): + sh('../Src/configure', *configure_args) + sh('../Src/obj_setup.sh') + + def build(self, spec, prefix): + with working_dir('Obj'): + make(parallel=False) + with working_dir('Obj_trans'): + make('transiesta', parallel=False) + + def install(self, spec, prefix): + mkdir(prefix.bin) + with working_dir('Obj'): + install('siesta', prefix.bin) + with working_dir('Obj_trans'): + install('transiesta', prefix.bin) -- cgit v1.2.3-60-g2f50