easyblock = "PackedBinary"

name = "ORCA"
version = '4_0_0-linux_x86-64'

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 = SYSTEM

sources = ['%%(namelower)s_%s_%s.tbz' %
           (version.split('-')[0], '-'.join(version.split('-')[1:]))]

# ORCA 4.0.0 is local_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'
