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new file: a/Amber/Amber-20-foss-2020b.eb new file: a/Amber/Amber-20.11-foss-2020b-AmberTools-21.3.eb new file: l/LAMMPS/LAMMPS-20201029-intel-2020a.eb modified: o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb new file: p/phono3py/phono3py-2.0.0-conda.eb new file: p/phonopy/phonopy-2.11.0-conda.eb deleted: a/AOCC/AOCC-2.1.0-GCCcore-10.2.0.eb deleted: p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb
37 lines
1.5 KiB
Plaintext
37 lines
1.5 KiB
Plaintext
# IT4Innovations 2021
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# LK JK
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easyblock = "PackedBinary"
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name = "ORCA"
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version = '5.0.1'
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versionsuffix = '-OpenMPI-4.1.1'
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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_5_0_1_linux_x86-64_openmpi411.tar.xz']
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checksums = ['aea3885f746f35e24485384a374c1217']
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dependencies = [('OpenMPI', '4.1.1', '-GCC-10.2.0')]
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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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