# IT4Innovations 2020

easyblock = 'ConfigureMake'

name = 'BAGEL'
version = '1.2.2'
versionsuffix = '-mkl'

homepage = "http://www.nubakery.org"
description = """BAGEL (Brilliantly Advanced General Electronic-structure Library)
is a parallel electronic-structure program."""

toolchain = {'name': 'foss', 'version': '2019a'}

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

builddependencies = [
    ('Autotools', '20150215', '', True),
]

dependencies = [
    ('Boost', '1.68.0'),
    ('libxc', '3.0.0', '', True),
    ('mkl', '2019.5.281', '', True),
]

preconfigopts = './autogen.sh && '
preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" '
configopts = ' --with-boost=$BOOST_ROOT --with-mpi=openmpi --enable-mkl --with-libxc '

sanity_check_paths = {
    'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT],
    'dirs': []
}

moduleclass = 'phys'