# IT4Innovations 2020

easyblock = 'CMakeMake'

name = 'CheMPS2'
version = '1.8.9'

homepage = 'https://github.com/SebWouters/CheMPS2'
description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the
density matrix renormalization group (DMRG) for ab initio quantum chemistry."""

toolchain = {'name': 'intel', 'version': '2020a'}

source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
sources = ['v%(version)s.tar.gz']

builddependencies = [
    ('CMake', '3.16.4')
]

dependencies = [
    ('HDF5', '1.10.6')
]

pretestopts = 'export OMP_NUM_THREADS=1 && '
configopts = '-DWITH_MPI=OFF'
runtest = 'test'

separate_build_dir = True

sanity_check_paths = {
    'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'],
    'dirs': ['include/chemps2']
}

moduleclass = 'chem'