Commit 45eea83d authored by Lukáš Krupčík's avatar Lukáš Krupčík
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Merge branch 'it4i-salomon'

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# 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'
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