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37 lines
1.1 KiB
Plaintext
37 lines
1.1 KiB
Plaintext
easyblock = 'MakeCp'
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name = 'VASP'
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version = '5.4.1'
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homepage = 'http://www.vasp.at'
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description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale
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materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
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from first principles."""
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toolchain = {'name': 'intel', 'version': '2016.02-GCC-4.9'}
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toolchainopts = {'usempi': True}
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# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
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sources = [SOURCELOWER_TAR_GZ]
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prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
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# path to libfftw3xf_intel.a is hardcoded in makefile.include
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prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
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# VASP uses LIBS as a list of folders
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prebuildopts += 'unset LIBS && '
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buildopts = 'all BLACS="$LIBBLACS" '
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parallel = 1
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files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
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sanity_check_paths = {
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'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
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'dirs': []
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}
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moduleclass = 'phys'
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