# IT4Innovations 2020

easyblock = "PackedBinary"

name = "ORCA"
version = '4.1.1'
versionsuffix = '-OpenMPI-3.1.3'

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

# Download from https://orcaforum.kofo.mpg.de
sources = ['orca_4_1_1_linux_x86-64_openmpi313.tar.xz']

dependencies = [('OpenMPI', '3.1.3', '-GCCcore-8.3.0')]

sanity_check_paths = {
    'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', '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']] +
             ['orca'],
    'dirs': [],
}

moduleclass = 'chem'
