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authorAdam J. Stewart <ajstewart426@gmail.com>2016-09-29 14:35:10 -0500
committerTodd Gamblin <tgamblin@llnl.gov>2016-09-29 15:35:10 -0400
commitdeb1cb4805a9f02330a2380ccd68b72a48c84f13 (patch)
treee484dd77ad04262cc5e8fc83fb01abfba4e0c76f
parenta77b48f4918415b4b50514daab7c0ee750c5f946 (diff)
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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
-rw-r--r--var/spack/repos/builtin/packages/gmp/package.py9
-rw-r--r--var/spack/repos/builtin/packages/libint/package.py103
-rw-r--r--var/spack/repos/builtin/packages/libxc/package.py20
3 files changed, 127 insertions, 5 deletions
diff --git a/var/spack/repos/builtin/packages/gmp/package.py b/var/spack/repos/builtin/packages/gmp/package.py
index d85330dd6e..3ce784c6c1 100644
--- a/var/spack/repos/builtin/packages/gmp/package.py
+++ b/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')
diff --git a/var/spack/repos/builtin/packages/libint/package.py b/var/spack/repos/builtin/packages/libint/package.py
new file mode 100644
index 0000000000..1962d8cbec
--- /dev/null
+++ b/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')
diff --git a/var/spack/repos/builtin/packages/libxc/package.py b/var/spack/repos/builtin/packages/libxc/package.py
index 9ea4d1c326..fe82613ce2 100644
--- a/var/spack/repos/builtin/packages/libxc/package.py
+++ b/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')