name = 'PSI'
version = '4.0b6-20150228'
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
 computations with more than 2500 basis functions running serially or in parallel."""

toolchain = {'name': 'intel', 'version': '2015a'}
toolchainopts = {'usempi': False}

source_urls = ['https://github.com/psi4/psi4public/archive/']
sources = ['14c78eabdca86f8e094576890518d93d300d2500.tar.gz']

patches = [
    'PSI-%(version)s-fix-cmake.patch',
    'PSI-%(version)s-disable-some-tests.patch',
]

python = 'Python'
pyver = '2.7.9'

dependencies = [
    (python, pyver),
    ('Boost', '1.57.0', '-%s-%s' % (python, pyver)),
]

builddependencies = [
    ('CMake', '3.1.3'),
    ('Perl', '5.20.1', '-bare'),  # for the test suite
]

# Execute only the 'quick' tests and run 4 in parallel
runtest = 'ARGS="-V -L quicktests -j 4" test'

moduleclass = 'chem'
