easyblock = "PackedBinary"

name = "ORCA"
version = '4.0.1.2'

homepage = 'http://cec.mpg.de/forum/'
description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
 with specific emphasis on spectroscopic properties of open-shell molecules.
  It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
 and multireference correlated ab initio methods.
 It can also treat environmental and relativistic effects."""

toolchain = {'name': 'system', 'version': ''}

sources = ['orca_4_0_1_2_linux_x86-64_openmpi202.tar.xz']

# ORCA 4.0.0 is compiled only against OpenMPI 2.0.2 for Linux
dependencies = [
    ('OpenMPI', '2.0.2', '', ('GCC', '6.3.0-2.27'))
]

sanity_check_paths = {
    'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cleanup', 'cpscf',
                                             'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
                                             'rocis', 'scf', 'scfgrad', 'soc']
              for y in ["", "_mpi"]] +
    ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
                             'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
                                      'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
                                      'pltvib', 'pop', 'rel', 'vib', 'vpot']],
    'dirs': [],
}

modextravars= {
    "SLURM_CPU_BIND": "none",
    "RSH_COMMAND": "ssh -x",
}

moduleclass= 'chem'
