Add libint package (#1264)

* Add libint package

* Add Intel optimization flags recommended by CP2K

* Add new version and Intel compiler optimization flags for libxc

* Add older version of libint

* Libint depends on GMP C++ library

var/spack/repos/builtin/packages/gmp/package.py

@@ -37,9 +37,12 @@ class Gmp(Package):
     version('6.0.0a', 'b7ff2d88cae7f8085bd5006096eed470')
     version('6.0.0',  '6ef5869ae735db9995619135bd856b84')
 
-    depends_on("m4", type='build')
+    depends_on('m4', type='build')
 
     def install(self, spec, prefix):
-        configure("--prefix=%s" % prefix)
+        configure('--prefix={0}'.format(prefix),
+                  '--enable-cxx')
+
         make()
-        make("install")
+        make('check')
+        make('install')

var/spack/repos/builtin/packages/libint/package.py

@@ -0,0 +1,103 @@
+##############################################################################
+# 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')

var/spack/repos/builtin/packages/libxc/package.py

@@ -32,11 +32,27 @@ class Libxc(Package):
     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')
 
     def install(self, spec, prefix):
-        configure('--prefix=%s' % 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()
-        make("install")
+
+        # libxc provides a testsuite, but many tests fail
+        # http://www.tddft.org/pipermail/libxc/2013-February/000032.html
+        # make('check')
+
+        make('install')