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new file: b/Blender/Blender-3.1.0-GCC-10.3.0.eb new file: b/Boost/Boost-1.77.0-GCC-10.2.0-Python-3.8.6.eb new file: b/Boost/Boost-1.77.0-intel-compilers-2021.4.0-Python-3.9.6.eb modified: c/CUDAcore/CUDAcore-11.6.0.eb new file: d/DualSPHysics/DualSPHysics-5.0.175-GCC-11.2.0-CUDA-11.6.0.eb new file: d/DualSPHysics/DualSPHysics-5.0.175-GCC-11.2.0.eb new file: d/DualSPHysics/DualSPHysics-5.0.175.patch new file: h/hwloc/hwloc-1.11.7-GCC-10.2.0.eb modified: o/ORCA/ORCA-4.2.0-OpenMPI-3.1.4.eb modified: o/ORCA/ORCA-4.2.1-OpenMPI-3.1.4.eb new file: o/OpenMPI/OpenMPI-3.1.4-GCC-10.2.0.eb new file: q/QEMU/QEMU-6.2.0-VDE2.eb new file: s/sqsgenerator/sqsgenerator-0.0.5-GCC-10.2.0-Python-3.8.6.eb new file: s/sqsgenerator/sqsgenerator-0.1-GCC-10.2.0-Python-3.8.6.eb
38 lines
1.5 KiB
Plaintext
38 lines
1.5 KiB
Plaintext
# IT4Innovations 2021
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# LK
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easyblock = "PackedBinary"
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name = "ORCA"
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version = '4.2.1'
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versionsuffix = '-OpenMPI-3.1.4'
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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_2_1_linux_x86-64_openmpi314.tar.xz']
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checksums = ['470c7362293ebc2fb14bfce5b6652ff8']
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dependencies = [('OpenMPI', '3.1.4', '-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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