easyblock = 'EB_PSI'

name = 'PSI4'
version = '1.0'
versionsuffix = '-Python-%(pyver)s'

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': '2016a'}
toolchainopts = {'usempi': True}

source_urls = ['https://github.com/psi4/psi4/archive/']
sources = ['%(version)s.tar.gz']

patches = [
    'PSI4-%(version)s-plugin-fix.patch',
    'PSI4-%(version)s-disable-ambit.patch',
]

dependencies = [
    ('Python', '2.7.11'),
    ('Boost', '1.61.0', versionsuffix),
    ('PCMSolver', '1.1.4', versionsuffix),
    ('CheMPS2', '1.7.2'),
]

builddependencies = [
    ('CMake', '3.5.2'),
    #    ('Perl', '5.22.1', '-bare'),  # for the test suite
]

configopts = '-DENABLE_MPI=ON -DENABLE_OMP=ON -DENABLE_UNIT_TESTS=ON -DENABLE_CHEMPS2=ON -DENABLE_PLUGINS=ON'

# CMake will pick mpiexec by default and this fails with intel MPI
#configopts += ' -DMPIEXEC=$EBROOTIMPI/bin64/mpirun'

# The tests don't work with MPI (most of them hang or fail)
# ref: https://github.com/psi4/psi4/pull/436#issuecomment-230519769
runtest = False

moduleclass = 'chem'