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76 lines
3.0 KiB
Plaintext
76 lines
3.0 KiB
Plaintext
# IT4Innovations 2022
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# JK LK
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.3.1'
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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 an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
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Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
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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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# OFLAG = -O2 -xAVX
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prebuildopts += 'sed -i "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" makefile.include && '
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# objects add MKLROOT
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prebuildopts += 'sed -i "s|\(OBJECTS\s\+=\) fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o|\\1 fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o ${EBROOTIMKLMINFFTW}/lib/libfftw3xf_intel.a|" makefile.include && '
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prebuildopts += 'sed -i "s|\(FFLAGS\s\+=\) -assume byterecl -w|\\1 -FR -assume byterecl|" makefile.include && '
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prebuildopts += 'sed -i "s|\(MKLROOT\s\+?=\) /path/to/your/mkl/installation|\\1 ${MKLROOT}|" makefile.include && '
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# HDF5-support
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prebuildopts += 'sed -i "/DVASP_HDF5/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "s|#\(HDF5_ROOT\s\+?=\) /path/to/your/hdf5/installation|\\1 ${EBROOTHDF5}|" makefile.include && '
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prebuildopts += 'sed -i "/L\$(HDF5_ROOT)\/lib -lhdf5_fortran/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "/I\$(HDF5_ROOT)\/include/,+s|^#||" makefile.include && '
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# Wannier90 interface
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prebuildopts += 'sed -i "/DVASP2WANNIER90/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "s|#\(WANNIER90_ROOT\s\+?=\) /path/to/your/wannier90/installation|\\1 ${EBROOTWANNIER90}|" makefile.include && '
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prebuildopts += 'sed -i "/L\$(WANNIER90_ROOT)\/lib -lwannier/,+s|^#||" makefile.include && '
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# VASP uses LIBS as a list of folders
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prebuildopts += 'unset LIBS && '
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buildopts = 'std gam ncl ' # 'BLACS="$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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