Add Psi4 package

2 files changed, 85 insertions, 1 deletions

diff --git a/var/spack/repos/builtin/packages/boost/package.py b/var/spack/repos/builtin/packages/boost/package.py
index 8a49672824..d833054e33 100644
--- a/var/spack/repos/builtin/packages/boost/package.py
+++ b/var/spack/repos/builtin/packages/boost/package.py
@@ -25,7 +25,6 @@
 from spack import *
 import spack
 import sys
-
 import os
 
 
@@ -91,6 +90,7 @@ class Boost(Package):
                                 'system',
                                 'test',
                                 'thread',
+                                'timer',
                                 'wave'])
 
     # mpi/python are not installed by default because they pull in many
diff --git a/var/spack/repos/builtin/packages/psi4/package.py b/var/spack/repos/builtin/packages/psi4/package.py
new file mode 100644
index 0000000000..5c2ce369c9
--- /dev/null
+++ b/var/spack/repos/builtin/packages/psi4/package.py
@@ -0,0 +1,84 @@
+##############################################################################
+# 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 Psi4(Package):
+    """Psi4 is an open-source suite of ab initio quantum chemistry
+    programs designed for efficient, high-accuracy simulations of
+    a variety of molecular properties."""
+
+    homepage = "http://www.psicode.org/"
+    url      = "https://github.com/psi4/psi4/archive/0.5.tar.gz"
+
+    version('0.5', '53041b8a9be3958384171d0d22f9fdd0')
+
+    variant('mpi', default=True, description='Enable MPI parallelization')
+
+    # Required dependencies
+    depends_on('python@2.7:')
+    depends_on('py-numpy')
+    depends_on('blas')
+    depends_on('lapack')
+    depends_on('cmake@3.0:')
+    depends_on('boost@1.55.0:+chrono+filesystem~mpi+python+regex+serialization+system+timer+thread', when='~mpi')
+    depends_on('boost@1.55.0:+chrono+filesystem+mpi+python+regex+serialization+system+timer+thread', when='+mpi')
+
+    # Optional dependencies
+    depends_on('mpi', when='+mpi')
+    # TODO: add packages for these
+    # depends_on('perl')
+    # depends_on('erd')
+    # depends_on('pcm-solver')
+    # depends_on('chemps2')
+
+    def install(self, spec, prefix):
+        cmake_args = [
+            '-DBLAS_TYPE={0}'.format(spec['blas'].name.upper()),
+            '-DBLAS_LIBRARIES={0}'.format(spec['blas'].blas_shared_lib),
+            '-DLAPACK_TYPE={0}'.format(spec['lapack'].name.upper()),
+            '-DLAPACK_LIBRARIES={0}'.format(spec['lapack'].lapack_shared_lib),
+            '-DBOOST_INCLUDEDIR={0}'.format(spec['boost'].prefix.include),
+            '-DBOOST_LIBRARYDIR={0}'.format(spec['boost'].prefix.lib),
+            '-DENABLE_CHEMPS2=OFF'
+        ]
+
+        if '+mpi' in spec:
+            cmake_args.extend([
+                '-DENABLE_MPI=ON'
+                #'-DMPI_C_COMPILER={0}'.format(spec['mpi'].mpicc)
+                #'-DMPI_C_INCLUDE_PATH={0}'.format(spec['mpi'].prefix.include),
+            ])
+        else:
+            cmake_args.append('-DENABLE_MPI=OFF')
+
+        cmake_args.extend(std_cmake_args)
+
+        with working_dir('spack-build', create=True):
+            cmake('..', *cmake_args)
+
+            make()
+            #ctest()
+            make('install')