easyblock = "PackedBinary" name = "ORCA" version = '3_0_3-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 3.0.3 is local_compiled only against OpenMPI 1.6.5 for Linux dependencies = [('OpenMPI', '1.6.5', '-GCC-4.7.2')] 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']] + ['orca', 'otool_cosmo'], 'dirs': [], } modextravars = { "SLURM_CPU_BIND": "none", "RSH_COMMAND": "ssh -x", } moduleclass = 'chem'