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new file: b/BAGEL/BAGEL-1.2.2-intel-2020a.eb new file: b/Boost/Boost-1.72.0-intel-2020a.eb new file: c/Cython/Cython-0.29.14-Py-system.eb new file: l/libxc/libxc-4.3.4-intel-2020a.eb new file: n/numpy/numpy-1.15.4-Py-system.eb new file: o/ORCA/ORCA-4.1.1-OpenMPI-3.1.3.eb new file: o/OpenMPI/OpenMPI-3.1.3-GCCcore-8.3.0.eb new file: p/Py/Py-system.eb new file: p/pandas/pandas-1.0.0-Py-3.7.eb new file: p/pluggy/pluggy-0.13.1-Py-3.7.eb new file: p/pytest/pytest-5.3.5-Py-3.7.eb new file: p/python-dateutil/python-dateutil-2.8.1-Py-3.7.eb new file: p/pytz/pytz-2019.3-Py-3.7.eb new file: r/ReFrame/ReFrame-2.21-Py-3.7.eb new file: s/six/six-1.14.0-Py-3.7.eb
36 lines
1.4 KiB
Plaintext
36 lines
1.4 KiB
Plaintext
# IT4Innovations 2020
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easyblock = "PackedBinary"
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name = "ORCA"
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version = '4.1.1'
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versionsuffix = '-OpenMPI-3.1.3'
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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 = SYSTEM
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# Download from https://orcaforum.kofo.mpg.de
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sources = ['orca_4_1_1_linux_x86-64_openmpi313.tar.xz']
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dependencies = [('OpenMPI', '3.1.3', '-GCCcore-8.3.0')]
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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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