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36 lines
1.5 KiB
Plaintext
36 lines
1.5 KiB
Plaintext
# IT4Innovations
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# LK 2023
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easyblock = "PackedBinary"
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name = "ORCA"
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version = '5.0.3'
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homepage = 'http://cec.mpg.de/forum/'
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docurls = 'https://www.orcasoftware.de/tutorials_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 = {'name': 'foss', 'version': '2022b' }
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# Download from https://orcaforum.kofo.mpg.de
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sources = ['orca_5_0_3_linux_x86-64_openmpi411.tar.gz']
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checksums = ['4d860698816e83793a0e5889cbdf17a24c81bd0ec9af358f7dc9369abf6fca59']
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sanity_check_paths = {
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'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
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'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
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'rocis', 'scf', 'scfgrad', 'soc'] 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'],
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'dirs': [],
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}
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moduleclass = 'chem'
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