Merge pull request #1052 from adamjstewart/features/psi4

Add Psi4 Package

share/spack/qa/run-flake8

@@ -29,6 +29,8 @@ for file in $changed; do
         perl -i -pe 's/^(\s*url\s*=.*)$/\1  # NOQA: ignore=E501/' $file
         perl -i -pe 's/^(\s*version\(.*\).*)$/\1  # NOQA: ignore=E501/' $file
         perl -i -pe 's/^(\s*variant\(.*\).*)$/\1  # NOQA: ignore=E501/' $file
+        perl -i -pe 's/^(\s*depends_on\(.*\).*)$/\1  # NOQA: ignore=E501/' $file
+        perl -i -pe 's/^(\s*extends\(.*\).*)$/\1  # NOQA: ignore=E501/' $file
 
         # Exempt '@when' decorated functions from redefinition errors.
         perl -i -pe 's/^(\s*\@when\(.*\).*)$/\1  # NOQA: ignore=F811/' $file

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

var/spack/repos/builtin/packages/psi4/package.py

+##############################################################################
+# 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 *
+import os
+
+
+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')
+
+    # Required dependencies
+    depends_on('blas')
+    depends_on('lapack')
+    depends_on('boost+chrono+filesystem+python+regex+serialization+system+timer+thread')
+    depends_on('python')
+    depends_on('cmake')
+    depends_on('py-numpy')
+
+    # Optional dependencies
+    # 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'
+        ]
+
+        cmake_args.extend(std_cmake_args)
+
+        with working_dir('spack-build', create=True):
+            cmake('..', *cmake_args)
+
+            make()
+            make('install')
+
+        self.filter_compilers(spec, prefix)
+
+    def filter_compilers(self, spec, prefix):
+        """Run after install to tell the configuration files to
+        use the compilers that Spack built the package with.
+
+        If this isn't done, they'll have PLUGIN_CXX set to
+        Spack's generic cxx. We want it to be bound to
+        whatever compiler it was built with."""
+
+        kwargs = {'ignore_absent': True, 'backup': False, 'string': True}
+
+        cc_files  = ['bin/psi4-config']
+        cxx_files = ['bin/psi4-config', 'include/psi4/psiconfig.h']
+        template  = 'share/psi4/plugin/Makefile.template'
+
+        for filename in cc_files:
+            filter_file(os.environ['CC'], self.compiler.cc,
+                        os.path.join(prefix, filename), **kwargs)
+
+        for filename in cxx_files:
+            filter_file(os.environ['CXX'], self.compiler.cxx,
+                        os.path.join(prefix, filename), **kwargs)
+
+        # The binary still keeps track of the compiler used to install Psi4
+        # and uses it when creating a plugin template
+        filter_file('@PLUGIN_CXX@', self.compiler.cxx,
+                    os.path.join(prefix, template), **kwargs)
+
+        # The binary links to the build include directory instead of the
+        # installation include directory:
+        # https://github.com/psi4/psi4/issues/410
+        filter_file('@PLUGIN_INCLUDES@', '-I{0}'.format(
+            ' -I'.join([
+                os.path.join(spec['psi4'].prefix.include, 'psi4'),
+                os.path.join(spec['boost'].prefix.include, 'boost'),
+                os.path.join(spec['python'].prefix.include, 'python{0}'.format(
+                    spec['python'].version.up_to(2))),
+                spec['lapack'].prefix.include,
+                spec['blas'].prefix.include,
+                '/usr/include'
+            ])
+        ), os.path.join(prefix, template), **kwargs)