name = 'PSI'
version = '4.0b5'
# 'maxam7': maximum angular momentum increased to 7 via LIBINT_OPT_AM
versionsuffix = '-mt-maxam7'

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': 'intel', 'version': '2015a'}
# 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-4.0b5-failed-test.patch',  # the test works but it segfaults on exit
    'PSI-4.0b5-thread-pool.patch',
    'PSI-4.0b5-new-plugin.patch',
    # workaround for broken python-config due to full path to bin/python being
    # used
    'PSI-%(version)s_python-config.patch',
]

python = 'Python'
local_pyver = '2.7.10'
pylocal_suff = '-%s-%s' % (python, local_pyver)
versionsuffix += pylocal_suff

dependencies = [
    (python, local_pyver),
    ('Boost', '1.59.0', pylocal_suff),
]

# increase maximum angular momentum to 7
configopts = '--with-max-am-eri=7'

moduleclass = 'chem'