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87 lines
3.8 KiB
Plaintext
87 lines
3.8 KiB
Plaintext
# IT4Innovations 2021
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# LK JK
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.3.1'
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versionsuffix = '-mkl=sequential-HDF5-1.12.1-Wannier90-3.1.0'
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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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This is a customized compilation which includes HDF5 library and an interface to Wannier90.
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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': '2021b'}
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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.tgz']
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checksums = ['113db53c4346287c89982f52887a65d12d246e38de7ccd024e44499c4774dc66']
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dependencies = [
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('HDF5', '1.12.1', '-parallel'),
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('Wannier90', '3.1.0', '-serial'),
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]
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prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
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# AMD/intel cpu
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" 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 ||" makefile.include && '
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# OFLAG = -O2 -xAVX
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prebuildopts += 'sed -i "s|OFLAG = -O2|OFLAG = -O3 -ip -march=xHost|" 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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prebuildopts += 'sed -i "s|FFLAGS = -assume byterecl -w|FFLAGS = -FR -assume byterecl|" makefile.include && '
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prebuildopts += 'sed -i "s|BLAS =|BLAS = -mkl=sequential|" makefile.include && '
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# HDF5-support
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prebuildopts += 'sed -i "s|#CPP_OPTIONS+= -DVASP_HDF5|CPP_OPTIONS += -DVASP_HDF5|" makefile.include && '
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prebuildopts += 'sed -i "s|#HDF5_ROOT ?= /path/to/your/hdf5/installation|HDF5_ROOT ?= ${EBROOTHDF5}|" makefile.include && '
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prebuildopts += 'sed -i "s|#LLIBS += -L\$(HDF5_ROOT)/lib -lhdf5_fortran|LLIBS += -L\$(HDF5_ROOT)/lib -lhdf5_fortran|" makefile.include && '
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prebuildopts += 'sed -i "s|#INCS += -I\$(HDF5_ROOT)/include|INCS += -I\$(HDF5_ROOT)/include|" makefile.include && '
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# Wannier90 interface
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prebuildopts += 'sed -i "s|#CPP_OPTIONS += -DVASP2WANNIER90|CPP_OPTIONS += -DVASP2WANNIER90|" makefile.include && '
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prebuildopts += 'sed -i "s|#WANNIER90_ROOT ?= /path/to/your/wannier90/installation|WANNIER90_ROOT ?= ${EBROOTWANNIER90}|" makefile.include && '
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prebuildopts += 'sed -i "s|#LLIBS += -L\$(WANNIER90_ROOT)/lib -lwannier|LLIBS += -L\$(WANNIER90_ROOT)/lib -lwannier|" makefile.include && '
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# VASP uses LIBS as a list of folders
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prebuildopts += 'unset LIBS && '
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#prebuildopts += 'exit 1'
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buildopts = 'std gam ncl ' # 'BLACS="$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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