113 lines
4.5 KiB
Python
113 lines
4.5 KiB
Python
##############################################################################
|
|
# Copyright (c) 2013-2018, 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 *
|
|
import os
|
|
|
|
|
|
class Psi4(CMakePackage):
|
|
"""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('build_type', default='Release',
|
|
description='The build type to build',
|
|
values=('Debug', 'Release'))
|
|
|
|
# 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@3.3:', type='build')
|
|
depends_on('py-numpy', type=('build', 'run'))
|
|
|
|
# Optional dependencies
|
|
# TODO: add packages for these
|
|
# depends_on('perl')
|
|
# depends_on('erd')
|
|
# depends_on('pcm-solver')
|
|
# depends_on('chemps2')
|
|
|
|
def cmake_args(self):
|
|
spec = self.spec
|
|
|
|
return [
|
|
'-DBLAS_TYPE={0}'.format(spec['blas'].name.upper()),
|
|
'-DBLAS_LIBRARIES={0}'.format(spec['blas'].libs.joined()),
|
|
'-DLAPACK_TYPE={0}'.format(spec['lapack'].name.upper()),
|
|
'-DLAPACK_LIBRARIES={0}'.format(
|
|
spec['lapack'].libs.joined()),
|
|
'-DBOOST_INCLUDEDIR={0}'.format(spec['boost'].prefix.include),
|
|
'-DBOOST_LIBRARYDIR={0}'.format(spec['boost'].prefix.lib),
|
|
'-DENABLE_CHEMPS2=OFF'
|
|
]
|
|
|
|
@run_after('install')
|
|
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'].headers.directories[0]),
|
|
spec['lapack'].prefix.include,
|
|
spec['blas'].prefix.include,
|
|
'/usr/include'
|
|
])
|
|
), os.path.join(prefix, template), **kwargs)
|