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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 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
+##############################################################################
+from spack import *
+
+
+class Libint(Package):
+ """Libint is a high-performance library for computing
+ Gaussian integrals in quantum mechanics."""
+
+ homepage = "https://github.com/evaleev/libint"
+ url = "https://github.com/evaleev/libint/archive/v2.1.0.tar.gz"
+
+ version('2.1.0', 'd0dcb985fe32ddebc78fe571ce37e2d6')
+ version('1.1.6', '990f67b55f49ecc18f32c58da9240684')
+ version('1.1.5', '379b7d0718ff398715d6898807adf628')
+
+ # Build dependencies
+ depends_on('autoconf@2.52:', type='build')
+ depends_on('automake', type='build')
+ depends_on('libtool', type='build')
+
+ # Libint 2 dependencies
+ depends_on('boost', when='@2:')
+ depends_on('gmp', when='@2:')
+
+ def url_for_version(self, version):
+ base_url = "https://github.com/evaleev/libint/archive"
+ if version == Version('1.0.0'):
+ return "{0}/LIBINT_1_00.tar.gz".format(base_url)
+ elif version < Version('2.1.0'):
+ return "{0}/release-{1}.tar.gz".format(base_url, version.dashed)
+ else:
+ return "{0}/v{1}.tar.gz".format(base_url, version)
+
+ def install(self, spec, prefix):
+ # Generate configure
+ libtoolize()
+ aclocal('-I', 'lib/autoconf')
+ autoconf()
+
+ config_args = [
+ '--prefix={0}'.format(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['CXXFLAGS'] = optflags
+
+ # Optimization flag names have changed in libint 2
+ if self.version < Version('2.0.0'):
+ config_args.extend([
+ '--with-cc-optflags={0}'.format(optflags),
+ '--with-cxx-optflags={0}'.format(optflags)
+ ])
+ else:
+ config_args.extend([
+ '--with-cxx-optflags={0}'.format(optflags),
+ '--with-cxxgen-optflags={0}'.format(optflags)
+ ])
+
+ # Options required by CP2K, removed in libint 2
+ if self.version < Version('2.0.0'):
+ config_args.extend([
+ '--with-libint-max-am=5',
+ '--with-libderiv-max-am1=4'
+ ])
+
+ configure(*config_args)
+ make()
+
+ # Testing suite was added in libint 2
+ if self.version >= Version('2.0.0'):
+ make('check')
+
+ make('install')