diff --git a/o/ORCA/ORCA-4.2.1-OpenMPI-3.1.4.eb b/o/ORCA/ORCA-4.2.1-OpenMPI-3.1.4.eb new file mode 100644 index 00000000..1c85e8a8 --- /dev/null +++ b/o/ORCA/ORCA-4.2.1-OpenMPI-3.1.4.eb @@ -0,0 +1,37 @@ +# IT4Innovations 2021 +# LK + +easyblock = "PackedBinary" + +name = "ORCA" +version = '4.2.1' +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_1_linux_x86-64_openmpi314.tar.xz'] +checksums = ['470c7362293ebc2fb14bfce5b6652ff8'] + +dependencies = [('OpenMPI', '3.1.4', '-GCC-6.3.0-2.27')] + +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'