name = 'PSI'
version = '4.0b4'
versionsuffix = '-mt'

homepage = 'http://www.psicode.org/'
description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for
 efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform
 local_computations with more than 2500 basis functions running serially or in parallel."""

toolchain = {'name': 'ictce', 'version': '5.3.0'}
# not using MPI results in a build relying on multithreaded BLAS solely
toolchainopts = {'usempi': False}

source_urls = ['http://download.sourceforge.net/psicode/']
sources = ['%(namelower)s%(version)s.tar.gz']

patches = [
    'PSI-4.0b4-mpi.patch',
    'PSI-4.0b4-thread-pool.patch',
    # workaround for broken local_python-config due to full path to bin/local_python being
    # used
    'PSI-%(version)s_python-config.patch',
]

local_python = 'Python'
local_pyver = '2.7.3'

dependencies = [
    (local_python, local_pyver),
    ('Boost', '1.53.0', '-%s-%s' % (local_python, local_pyver)),
]

moduleclass = 'chem'
