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Diffstat (limited to 'var/spack/repos/builtin/packages/wannier90/package.py')
-rw-r--r-- | var/spack/repos/builtin/packages/wannier90/package.py | 117 |
1 files changed, 117 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/wannier90/package.py b/var/spack/repos/builtin/packages/wannier90/package.py new file mode 100644 index 0000000000..189e568cdc --- /dev/null +++ b/var/spack/repos/builtin/packages/wannier90/package.py @@ -0,0 +1,117 @@ +############################################################################## +# 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 inspect +import os.path +import shutil + +from spack import * + + +class Wannier90(Package): + """Wannier90 calculates maximally-localised Wannier functions (MLWFs). + + Wannier90 is released under the GNU General Public License. + """ + homepage = 'http://wannier.org' + url = 'http://wannier.org/code/wannier90-2.0.1.tar.gz' + + version('2.0.1', '4edd742506eaba93317249d33261fb22') + + depends_on('mpi') + depends_on('lapack') + depends_on('blas') + + parallel = False + + def install(self, spec, prefix): + + substitutions = { + '@F90': spack_fc, + '@MPIF90': self.spec['mpi'].mpifc, + '@LIBS': ' '.join([ + self.spec['lapack'].lapack_shared_lib, + self.spec['lapack'].blas_shared_lib + ]) + } + ####### + # TODO : this part is replicated in PEXSI + # TODO : and may be a common pattern for Editable Makefiles + # TODO : see #1186 + template = join_path( + os.path.dirname(inspect.getmodule(self).__file__), + 'make.sys' + ) + makefile = join_path( + self.stage.source_path, + 'make.sys' + ) + + shutil.copy(template, makefile) + for key, value in substitutions.items(): + filter_file(key, value, makefile) + ###### + + make('wannier') + mkdirp(self.prefix.bin) + install( + join_path(self.stage.source_path, 'wannier90.x'), + join_path(self.prefix.bin, 'wannier90.x') + ) + + make('post') + install( + join_path(self.stage.source_path, 'postw90.x'), + join_path(self.prefix.bin, 'postw90.x') + ) + + make('lib') + mkdirp(self.prefix.lib) + install( + join_path(self.stage.source_path, 'libwannier.a'), + join_path(self.prefix.lib, 'libwannier.a') + ) + + make('w90chk2chk') + install( + join_path(self.stage.source_path, 'w90chk2chk.x'), + join_path(self.prefix.bin, 'w90chk2chk.x') + ) + + make('w90vdw') + install( + join_path(self.stage.source_path, 'utility', 'w90vdw', 'w90vdw.x'), + join_path(self.prefix.bin, 'w90vdw.x') + ) + + make('w90pov') + install( + join_path(self.stage.source_path, 'utility', 'w90pov', 'w90pov'), + join_path(self.prefix.bin, 'w90pov') + ) + + install_tree( + join_path(self.stage.source_path, 'pseudo'), + join_path(self.prefix.bin, 'pseudo') + ) |