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##############################################################################
# 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 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 Libxc(Package):
"""Libxc is a library of exchange-correlation functionals for
density-functional theory."""
homepage = "http://www.tddft.org/programs/octopus/wiki/index.php/Libxc"
url = "http://www.tddft.org/programs/octopus/down.php?file=libxc/libxc-2.2.2.tar.gz"
version('3.0.0', '8227fa3053f8fc215bd9d7b0d36de03c')
version('2.2.2', 'd9f90a0d6e36df6c1312b6422280f2ec')
version('2.2.1', '38dc3a067524baf4f8521d5bb1cd0b8f')
@property
def libs(self):
"""Libxc can be queried for the following parameters:
- "static": returns the static library version of libxc
(by default the shared version is returned)
:return: list of matching libraries
"""
query_parameters = self.spec.last_query.extra_parameters
libraries = ['libxc']
# Libxc installs both shared and static libraries.
# If a client ask for static explicitly then return
# the static libraries
shared = False if 'static' in query_parameters else True
# Libxc has a fortran90 interface: give clients the
# possibility to query for it
if 'fortran' in query_parameters:
libraries = ['libxcf90'] + libraries
return find_libraries(
libraries, root=self.prefix, shared=shared, recurse=True
)
def install(self, spec, prefix):
# Optimizations for the Intel compiler, suggested by CP2K
optflags = '-O2'
if self.compiler.name == 'intel':
optflags += ' -xAVX -axCORE-AVX2 -ipo'
if which('xiar'):
env['AR'] = 'xiar'
env['CFLAGS'] = optflags
env['FCFLAGS'] = optflags
configure('--prefix={0}'.format(prefix),
'--enable-shared')
make()
# libxc provides a testsuite, but many tests fail
# http://www.tddft.org/pipermail/libxc/2013-February/000032.html
# make('check')
make('install')
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