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40 lines
1.5 KiB
Plaintext
40 lines
1.5 KiB
Plaintext
easyblock = "PackedBinary"
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name = "ORCA"
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version = '4.0.1.2'
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homepage = 'http://cec.mpg.de/forum/'
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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 = {'name': 'system', 'version': ''}
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sources = ['orca_4_0_1_2_linux_x86-64_openmpi202.tar.xz']
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# ORCA 4.0.0 is compiled only against OpenMPI 2.0.2 for Linux
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dependencies = [
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('OpenMPI', '2.0.2', '', ('GCC', '6.3.0-2.27'))
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]
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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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'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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