#IT4Innovations 2024
#BS

#easyblock = 'MakeCp'
easyblock = 'Tarball'

name = 'MRCC'
version = '2023.08'
homepage = 'https://www.mrcc.hu/'
description = """MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations developed and maintained by the quantum chemistry research group at the Department of Physical Chemistry and Materials Science, TU Budapest."""

toolchain = {'name': 'intel', 'version': '2021b'}

sources = ['mrcc.2023-08-28.tar.gz']

# checksums = ['8c07f9e7b2b63f3a9f02bba0d5b3b5b36a5c9f50f3fbcf4e923f0aae6d8e0c5d']
checksums = ['fbeaed93c1e4a1137d3940ef6eb1cd3a12e42ea50db6c9a746d5a96d0c2ec854']

dependencies = [
    ('libfabric', '1.13.2'),
    ('libxc', '5.1.5'),
]



sanity_check_paths = {
    'files': ['prog/mrcc'],
    'dirs': ['prog']
}


#buildcmd = '.%(installdir)s/build.mrcc Intel -pOMP -pMPI=IntelMPI -llibxc -lpcm -f%(installdir)s/prog/mrcc'

buildcmd = './apps/all/MRCC/2023.08-intel-2021b/ Intel -pOMP -pMPI=IntelMPI -llibxc -lpcm -f/apps/all/MRCC/2023.08-intel-2021b/prog/mrcc'

moduleclass = 'chem'


