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45 lines
1.4 KiB
Plaintext
45 lines
1.4 KiB
Plaintext
easyblock = 'MakeCp'
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name = 'Elk'
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version = '4.3.6'
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homepage = 'http://elk.sourceforge.net/'
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description = """An all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with
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many advanced features. Written 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 simple as possible so that
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new developments in the field of density functional theory (DFT) can be added quickly and reliably.
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"""
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toolchain = {'name': 'intel', 'version': '2017a'}
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toolchainopts = {'usempi': True}
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sources = [SOURCELOWER_TGZ]
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source_urls = [SOURCEFORGE_SOURCE]
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dependencies = [
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('libxc', '3.0.0', '', True),
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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 = 'echo "F90_OPTS = $FFLAGS" > make.inc && '
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prebuildopts += 'echo "F77_OPTS = $FFLAGS" >> make.inc && '
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prebuildopts += 'echo "LIB_LPK = $LIBLAPACK" >> make.inc && '
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prebuildopts += 'echo "LIB_libxc = $EBROOTLIBXC/lib/libxcf90.a $EBROOTLIBXC/lib/libxc.a" >> make.inc && '
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prebuildopts += 'echo "SRC_libxc = libxc_funcs.f90 libxc.f90 libxcifc.f90" >> make.inc && '
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prebuildopts += 'echo "SRC_FFT = zfftifc_fftw.f90" >> make.inc && '
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buildopts = 'all'
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parallel = 1
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files_to_copy = [
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(['src/elk', 'src/spacegroup/spacegroup', 'src/eos/eos'], 'bin')]
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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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