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

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##############################################################################
# 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 *
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import os
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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')
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depends_on('boost'
'+chrono'
'+filesystem'
'+python'
'+regex'
'+serialization'
'+system'
'+timer'
'+thread')
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depends_on('python')
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depends_on('cmake', type='build')
depends_on('py-numpy', type=nolink)
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# 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')
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self.filter_compilers(spec, prefix)
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def filter_compilers(self, spec, prefix):
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"""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']
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template = 'share/psi4/plugin/Makefile.template'
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for filename in cc_files:
filter_file(os.environ['CC'], self.compiler.cc,
os.path.join(prefix, filename), **kwargs)
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for filename in cxx_files:
filter_file(os.environ['CXX'], self.compiler.cxx,
os.path.join(prefix, filename), **kwargs)
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# 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)
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# 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)