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9f5cb43242
modified: v/VASP/VASP-5.4.1-24Jun15-intel-2015b.eb modified: v/VASP/VASP-5.4.1-24Jun15-intel-2017.00.eb modified: v/VASP/VASP-5.4.1-24Jun15-intel-2017a.eb new file: v/VASP/VASP-5.4.4-intel-2017a.eb deleted: a/Armadillo/Armadillo deleted: v/VASP/VASP-5.4.1-24Jun15-intel-2015b-TEST.eb deleted: v/VASP/VASP-5.4.1-24Jun15-intel-2015b-UV2000.eb deleted: v/VASP/VASP-5.4.1-intel-2016.02-GCC-4.9.eb
46 lines
1.4 KiB
Plaintext
46 lines
1.4 KiB
Plaintext
easyblock = 'MakeCp'
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name = 'VASP'
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version = '5.4.1'
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versionsuffix = '-24Jun15'
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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': '2017a}
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toolchainopts = {'pic': True, '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 = ['vasp.5.4.1.tar']
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dependencies = [
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('FFTW', '3.3.6'),
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('zlib', '1.2.11', '', True),
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]
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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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# remove mkl flag to prevent mixing dynamic libs with the static libs in LIBBLACS/SCALAPACK
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prebuildopts += 'sed -i "s|-mkl||" 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="$LIBBLACS" SCALAPACK="$LIBSCALAPACK"'
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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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