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new file: g/GDAL/GDAL-3.3.1-foss-2021a.eb new file: g/GDRCopy/GDRCopy-2.1-GCCcore-9.3.0-CUDA-11.2.2.eb new file: g/GDRCopy/GDRCopy-2.2-NVHPC-21.2-CUDA-11.2.2.eb new file: j/JUBE/JUBE-2.4.1.eb new file: o/ORCA/ORCA-5.0.0-OpenMPI-4.1.1.eb new file: o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-UCX-11.1.0-rc2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-test.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.2-CUDA-11.2.2.eb new file: s/Schrodinger/Schrodinger_2021-3_Linux-x86_64.eb new file: s/spirit/spirit-2.1.1-CUDA-10.2.89.eb new file: t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb new file: u/UCX/: new file: u/UCX/UCX-1.11.0-rc1-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file: u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2.eb modified: u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-m4.patch new file: v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb new file: y/Yambo/Yambo-5.0.3-intel-2020a.eb
29 lines
925 B
Plaintext
29 lines
925 B
Plaintext
# IT4Innovations 2021
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# LK JK
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name = 'BerkeleyGW'
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version = '3.0.1'
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versionsuffix = '-Python-%(pyver)s'
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homepage = 'https://www.berkeleygw.org'
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description = """The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle
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properties and the optical responses of a large variety of materials from bulk periodic crystals to
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nanostructures such as slabs, wires and molecules."""
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toolchain = {'name': 'intel', 'version': '2020b'}
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toolchainopts = {'usempi': True, 'openmp': True, 'precise': True}
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source_urls = ['https://berkeley.box.com/shared/static/']
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sources = [{'download_filename': 'm1dgnhiemo47lhxczrn6si71bwxoxor8.gz', 'filename': SOURCE_TAR_GZ}]
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dependencies = [
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('ELPA', '2019.11.001'),
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('Python', '3.8.6'),
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('h5py', '2.10.0', versionsuffix),
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]
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# two tests failing (Si-EPM_subspace_cplx) with the intel toolchain, a few more if on skylake
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runtest = False
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moduleclass = 'phys'
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