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Diffstat (limited to 'var/spack/repos/builtin/packages/elk/package.py')
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1 files changed, 158 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/elk/package.py b/var/spack/repos/builtin/packages/elk/package.py new file mode 100644 index 0000000000..b089e585dd --- /dev/null +++ b/var/spack/repos/builtin/packages/elk/package.py @@ -0,0 +1,158 @@ +############################################################################## +# 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 +############################################################################## +import spack +from spack import * + + +class Elk(Package): + '''An all-electron full-potential linearised augmented-plane wave + (FP-LAPW) code with many advanced features.''' + + homepage = 'http://elk.sourceforge.net/' + url = 'https://sourceforge.net/projects/elk/files/elk-3.3.17.tgz' + + version('3.3.17', 'f57f6230d14f3b3b558e5c71f62f0592') + + # Elk provides these libraries, but allows you to specify your own + variant('blas', default=True, + description='Build with custom BLAS library') + variant('lapack', default=True, + description='Build with custom LAPACK library') + variant('fft', default=True, + description='Build with custom FFT library') + + # Elk does not provide these libraries, but allows you to use them + variant('mpi', default=True, + description='Enable MPI parallelism') + variant('openmp', default=True, + description='Enable OpenMP support') + variant('libxc', default=True, + description='Link to Libxc functional library') + + depends_on('blas', when='+blas') + depends_on('lapack', when='+lapack') + depends_on('fftw', when='+fft') + depends_on('mpi@2:', when='+mpi') + depends_on('libxc', when='+libxc') + + # Cannot be built in parallel + parallel = False + + def configure(self, spec): + # Dictionary of configuration options + config = { + 'MAKE': 'make', + 'AR': 'ar' + } + + # Compiler-specific flags + flags = '' + if self.compiler.name == 'intel': + flags = '-O3 -ip -unroll -no-prec-div' + elif self.compiler.name == 'gcc': + flags = '-O3 -ffast-math -funroll-loops' + elif self.compiler.name == 'pgi': + flags = '-O3 -lpthread' + elif self.compiler.name == 'g95': + flags = '-O3 -fno-second-underscore' + elif self.compiler.name == 'nag': + flags = '-O4 -kind=byte -dusty -dcfuns' + elif self.compiler.name == 'xl': + flags = '-O3' + config['F90_OPTS'] = flags + config['F77_OPTS'] = flags + + # BLAS/LAPACK support + # Note: BLAS/LAPACK must be compiled with OpenMP support + # if the +openmp variant is chosen + blas = 'blas.a' + lapack = 'lapack.a' + if '+blas' in spec: + blas = spec['blas'].blas_shared_lib + if '+lapack' in spec: + lapack = spec['lapack'].lapack_shared_lib + # lapack must come before blas + config['LIB_LPK'] = ' '.join([lapack, blas]) + + # FFT support + if '+fft' in spec: + config['LIB_FFT'] = join_path(spec['fftw'].prefix.lib, + 'libfftw3.so') + config['SRC_FFT'] = 'zfftifc_fftw.f90' + else: + config['LIB_FFT'] = 'fftlib.a' + config['SRC_FFT'] = 'zfftifc.f90' + + # MPI support + if '+mpi' in spec: + config['F90'] = spec['mpi'].mpifc + config['F77'] = spec['mpi'].mpif77 + else: + config['F90'] = join_path(spack.build_env_path, 'f90') + config['F77'] = join_path(spack.build_env_path, 'f77') + config['SRC_MPI'] = 'mpi_stub.f90' + + # OpenMP support + if '+openmp' in spec: + config['F90_OPTS'] += ' ' + self.compiler.openmp_flag + config['F77_OPTS'] += ' ' + self.compiler.openmp_flag + else: + config['SRC_OMP'] = 'omp_stub.f90' + + # Libxc support + if '+libxc' in spec: + config['LIB_libxc'] = ' '.join([ + join_path(spec['libxc'].prefix.lib, 'libxcf90.so'), + join_path(spec['libxc'].prefix.lib, 'libxc.so') + ]) + config['SRC_libxc'] = ' '.join([ + 'libxc_funcs.f90', + 'libxc.f90', + 'libxcifc.f90' + ]) + else: + config['SRC_libxc'] = 'libxcifc_stub.f90' + + # Write configuration options to include file + with open('make.inc', 'w') as inc: + for key in config: + inc.write('{0} = {1}\n'.format(key, config[key])) + + def install(self, spec, prefix): + # Elk only provides an interactive setup script + self.configure(spec) + + make() + make('test') + + # The Elk Makefile does not provide an install target + mkdirp(prefix.bin) + + install('src/elk', prefix.bin) + install('src/eos/eos', prefix.bin) + install('src/spacegroup/spacegroup', prefix.bin) + + install_tree('examples', join_path(prefix, 'examples')) + install_tree('species', join_path(prefix, 'species')) |