New Package: Add libcint to spack (#6456)

* Add libcint to spack

* Clearifying comment

1 files changed, 74 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/libcint/package.py b/var/spack/repos/builtin/packages/libcint/package.py
new file mode 100644
index 0000000000..75991a7b48
--- /dev/null
+++ b/var/spack/repos/builtin/packages/libcint/package.py
@@ -0,0 +1,74 @@
+##############################################################################
+# Copyright (c) 2013-2017, 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 Libcint(CMakePackage):
+    """Library for analytical Gaussian integrals for quantum chemistry."""
+
+    homepage    = "https://github.com/sunqm/libcint"
+    url         = "https://github.com/sunqm/libcint/archive/v3.0.4.tar.gz"
+    maintainers = ['mfherbst']
+
+    #
+    # Versions
+    #
+    version('3.0.4', '55607a61313225ef4434d3e96624a008')
+
+    #
+    # Variants
+    #
+    variant('f12', default=True,
+            description="Enable explicitly correlated f12 integrals.")
+    variant('coulomb_erf', default=True,
+            description="Enable attenuated coulomb operator integrals.")
+    variant('test', default=False, description="Build test programs")
+    variant('shared', default=True,
+            description="Build the shared library")
+
+    #
+    # Dependencies and conflicts
+    #
+    depends_on('cmake@2.6:', type="build")
+    depends_on('blas')
+    depends_on('python', type=("build", "test"), when="+test")
+    depends_on('py-numpy', type=("build", "test"), when="+test")
+
+    # Libcint tests only work with a shared libcint library
+    conflicts('+test~shared')
+
+    #
+    # Settings and cmake cache
+    #
+    def cmake_args(self):
+        spec = self.spec
+        args = [
+            "-DWITH_COULOMB_ERF=" + str("+coulomb_erf" in spec),
+            "-DWITH_F12=" + str("+f12" in spec),
+            "-DBUILD_SHARED_LIBS=" + str("+shared" in spec),
+            "-DENABLE_TEST=" + str("+test" in spec),
+            "-DENABLE_EXAMPLE=OFF",  # Requires fortran compiler
+        ]
+        return args