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authorTodd Gamblin <tgamblin@llnl.gov>2016-06-20 10:49:45 -0700
committerGitHub <noreply@github.com>2016-06-20 10:49:45 -0700
commitf74d4b0660d460d3b95eb840bedc9f7aa10a31f9 (patch)
tree9622d02228e34b85bb780b25138b58d84a9869c1 /var
parent9b299cb2bbe6e1e20df38c1900d6a05483c81a3f (diff)
parentea80c8d3c3a0690dcb357840cfb0db824f44fdc9 (diff)
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Merge pull request #1052 from adamjstewart/features/psi4
Add Psi4 Package
Diffstat (limited to 'var')
-rw-r--r--var/spack/repos/builtin/packages/boost/package.py2
-rw-r--r--var/spack/repos/builtin/packages/psi4/package.py115
2 files changed, 116 insertions, 1 deletions
diff --git a/var/spack/repos/builtin/packages/boost/package.py b/var/spack/repos/builtin/packages/boost/package.py
index cde76c590a..67294fb9a1 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..fc77ba7412
--- /dev/null
+++ b/var/spack/repos/builtin/packages/psi4/package.py
@@ -0,0 +1,115 @@
+##############################################################################
+# 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)