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dde50a6199
new file: e/Elk/Elk-6.8.4-intel.patch new file: e/Elk/Elk-6.8.4_dont_build_blas_lapack_fft.patch
50 lines
1.2 KiB
Plaintext
50 lines
1.2 KiB
Plaintext
# IT4Innovations 2020
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# LK
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easyblock = 'MakeCp'
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name = 'Elk'
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version = '6.8.4'
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homepage = 'http://elk.sourceforge.net/'
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description = """An all-electron full-potential linearised
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augmented-plane wave (FP-LAPW) code with many advanced features. Written
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originally at Karl-Franzens-Universität Graz as a milestone of the
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EXCITING EU Research and Training Network, the code is designed to be as
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simple as possible so that new developments in the field of density
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functional theory (DFT) can be added quickly and reliably.
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"""
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'usempi': True, 'openmp': True, 'opt': True}
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source_urls = [SOURCEFORGE_SOURCE]
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sources = [SOURCELOWER_TGZ]
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patches = [
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'%(name)s-%(version)s-intel.patch',
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]
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# make.inc file is generated interactively by "setup" command, creating it here
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prebuildopts = './setup && '
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buildopts = 'all'
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runtest = 'test'
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parallel = 1
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files_to_copy = [(
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[
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'src/elk', 'src/spacegroup/spacegroup', 'src/eos/eos',
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'utilities/elk-bands/elk-bands', 'utilities/elk-optics/elk-optics.py',
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'utilities/wien2k-elk/se.pl'
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], 'bin'
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)]
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sanity_check_paths = {
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'files': ['bin/elk', 'bin/spacegroup', 'bin/eos'],
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'dirs': []
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}
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moduleclass = 'phys'
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