123 lines
3.8 KiB
Python
123 lines
3.8 KiB
Python
##############################################################################
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# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/llnl/spack
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# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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import inspect
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import os.path
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import shutil
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from spack import *
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class Wannier90(MakefilePackage):
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"""Wannier90 calculates maximally-localised Wannier functions (MLWFs).
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Wannier90 is released under the GNU General Public License.
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"""
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homepage = 'http://wannier.org'
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url = 'http://wannier.org/code/wannier90-2.0.1.tar.gz'
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version('2.1.0', '07a81c002b41d6d0f97857e55c57d769')
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version('2.0.1', '4edd742506eaba93317249d33261fb22')
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depends_on('mpi')
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depends_on('lapack')
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depends_on('blas')
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parallel = False
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build_targets = [
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'wannier', 'post', 'lib', 'w90chk2chk', 'w90vdw', 'w90pov'
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]
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@property
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def makefile_name(self):
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# Older versions use 'make.sys'
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filename = 'make.sys'
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# While newer search for 'make.inc'
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if self.spec.satisfies('@2.1.0:'):
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filename = 'make.inc'
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abspath = join_path(self.stage.source_path, filename)
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return abspath
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def edit(self, spec, prefix):
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lapack = self.spec['lapack'].libs
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blas = self.spec['blas'].libs
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substitutions = {
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'@F90': spack_fc,
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'@MPIF90': self.spec['mpi'].mpifc,
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'@LIBS': (lapack + blas).joined()
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}
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template = join_path(
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os.path.dirname(inspect.getmodule(self).__file__),
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'make.sys'
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)
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shutil.copy(template, self.makefile_name)
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for key, value in substitutions.items():
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filter_file(key, value, self.makefile_name)
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def install(self, spec, prefix):
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mkdirp(self.prefix.bin)
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mkdirp(self.prefix.lib)
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install(
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join_path(self.stage.source_path, 'wannier90.x'),
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join_path(self.prefix.bin, 'wannier90.x')
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)
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install(
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join_path(self.stage.source_path, 'postw90.x'),
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join_path(self.prefix.bin, 'postw90.x')
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)
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install(
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join_path(self.stage.source_path, 'libwannier.a'),
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join_path(self.prefix.lib, 'libwannier.a')
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)
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install(
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join_path(self.stage.source_path, 'w90chk2chk.x'),
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join_path(self.prefix.bin, 'w90chk2chk.x')
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)
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install(
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join_path(self.stage.source_path, 'utility', 'w90vdw', 'w90vdw.x'),
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join_path(self.prefix.bin, 'w90vdw.x')
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)
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install(
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join_path(self.stage.source_path, 'utility', 'w90pov', 'w90pov'),
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join_path(self.prefix.bin, 'w90pov')
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)
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install_tree(
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join_path(self.stage.source_path, 'pseudo'),
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join_path(self.prefix.bin, 'pseudo')
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)
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