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##############################################################################
# Copyright (c) 2013-2018, 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 Atompaw(Package):
"""A Projector Augmented Wave (PAW) code for generating
atom-centered functions.
Official website: http://pwpaw.wfu.edu
User's guide: ~/doc/atompaw-usersguide.pdf
"""
homepage = "http://users.wfu.edu/natalie/papers/pwpaw/man.html"
url = "http://users.wfu.edu/natalie/papers/pwpaw/atompaw-4.0.0.13.tar.gz"
version('4.0.0.13', 'af4a042380356f6780183c4b325aad1d')
version('3.1.0.3', 'c996a277e11707887177f47bbb229aa6')
depends_on("lapack")
depends_on("blas")
# pin libxc version
depends_on("libxc@2.2.1")
def install(self, spec, prefix):
options = ['--prefix=%s' % prefix]
linalg = spec['lapack'].libs + spec['blas'].libs
options.extend([
"--with-linalg-libs=%s" % linalg.ld_flags,
"--enable-libxc",
"--with-libxc-incs=-I%s" % spec["libxc"].prefix.include,
"--with-libxc-libs=-L%s -lxcf90 -lxc" % spec["libxc"].prefix.lib,
])
configure(*options)
make(parallel=False) # parallel build fails
make("check")
make("install")
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