# IT4Innovations 2019 easyblock = "PackedBinary" name = "ORCA" version = '4.2.0' versionsuffix = '-OpenMPI-3.1.4' 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_2_0_linux_x86-64_openmpi314.tar.xz'] checksums = ['7f4892140266948bff373b57314b946f'] dependencies = [('OpenMPI', '3.1.4', '-GCC-10.2.0')] 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'