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a6b9e23443
new file: o/OCaml/OCaml-4.09.0.eb modified: s/Singularity/Singularity-3.5.2.eb new file: u/Unison/Unison-2.51.2-GCC-6.3.0-2.27.eb new file: v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-Wannier.eb new file: w/Wannier90/Wannier90-3.0.0-intel-2017c.eb new files yourself (see 'git help status').
70 lines
2.5 KiB
Plaintext
70 lines
2.5 KiB
Plaintext
# IT4Innovations 2020
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '5.4.4'
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versionsuffix = '-mkl=cluster-Wannier'
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homepage = 'http://www.vasp.at'
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description = """The Vienna Ab initio Simulation Package (VASP) is a local_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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To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
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Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
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toolchain = {'name': 'intel', 'version': '2017c'}
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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
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# 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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('Wannier90', '3.0.0'),
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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
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# LIBBLACS/SCALAPACK
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prebuildopts += 'sed -i "s|-mkl=sequential|-mkl=cluster|" 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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# Wannier90 support
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prebuildopts += 'sed -i "s|LLIBS = |LLIBS = /apps/all/Wannier90/3.0.0-intel-2017c/lib/libwannier.a |" makefile.include && '
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prebuildopts += 'sed -i "s|-DscaLAPACK|-DscaLAPACK -DVASP2WANNIER90|" 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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modluafooter = 'add_property("state","license")'
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moduleclass = 'phys'
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