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39 lines
1.5 KiB
Plaintext
39 lines
1.5 KiB
Plaintext
easyblock = "PackedBinary"
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name = "ORCA"
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version = '2_9_1-linux_x86-64'
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homepage = 'http://www.thch.uni-bonn.de/tc/orca/'
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description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
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with specific emphasis on spectroscopic properties of open-shell molecules.
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It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
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and multireference correlated ab initio methods.
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It can also treat environmental and relativistic effects."""
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toolchain = SYSTEM
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sources = ['%%(namelower)s_%s_%s.tbz' %
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(version.split('-')[0], '-'.join(version.split('-')[1:]))]
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dependencies = [('OpenMPI', '1.4.5', '-no-OFED', ('GCC', '4.6.3'))]
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sanity_check_paths = {
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'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cleanup', 'cpscf',
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'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
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'rocis', 'scf', 'scfgrad', 'soc']
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for y in ["", "_mpi"]] +
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['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
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'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
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'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
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'pltvib', 'pop', 'rel', 'vib', 'vpot']] +
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['orca', 'otool_cosmo'],
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'dirs': [],
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}
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modextravars = {
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"SLURM_CPU_BIND": "none",
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"RSH_COMMAND": "ssh -x",
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}
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moduleclass = 'chem'
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