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2ff45ecc5d
modified: o/OSPRay/OSPRay-1.3.0.eb modified: s/Sen2Cor/Sen2Cor-2.3.1-Python-2.7.13.eb new file: t/tbb/tbb-2017.6.196.eb new file: v/VASP/VASP-5.4.4-intel-2017a-mkl=cluster.eb new file: v/VASP/VASP-5.4.4-intel-2017a-mkl=paralel.eb new file: v/VASP/VASP-5.4.4-intel-2017a-mkl=sequential.eb deleted: e/Embree/Embree-2.16.2.eb deleted: g/GDAL/GDAL-2.1.3-Python-2.7.13-without-intel.eb
55 lines
1.8 KiB
Plaintext
55 lines
1.8 KiB
Plaintext
easyblock = 'MakeCp'
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name = 'VASP'
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version = '5.4.4'
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versionsuffix = '-mkl=paralel'
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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 = ['%(namelower)s.%(version)s.tar.gz']
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checksums = ['8ac646b108f974371eef398973373bf6']
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dependencies = [
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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=sequential|-mkl=paralel|" makefile.include && '
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# OFLAG = -O2 -xAVX
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prebuildopts += 'sed -i "s|OFLAG = -O2|OFLAG = -O3 -xAVX|" makefile.include && '
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# objects add MKLROOT
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prebuildopts += 'sed -i "s|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$\(MKLROOT\)/lib/intel64_lin/libfftw3xf_intel.a|" 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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#prebuildopts += 'exit 1'
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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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