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modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-BEEF-karolina.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-BEEF.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-VASPsol-karolina.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-karolina.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-vtst-karolina.eb modified: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential.eb modified: v/VASP/VASP-5.4.4-intel-2020a.eb modified: v/VASP/VASP-6.1.1-intel-2020a-mkl=sequential-BEEF.eb modified: v/VASP/VASP-6.1.1-intel-2020a-mkl=sequential.eb modified: v/VASP/VASP-6.2.0-intel-2020b-mkl=sequential-karolina.eb modified: v/VASP/VASP-6.2.0-intel-2020b-mkl=sequential.eb modified: v/VASP/VASP-6.2.0-intel-2020b.eb modified: v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential-VASPsol-karolina.eb modified: v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential-karolina.eb modified: v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb modified: v/VASP/VASP-6.3.0-intel-2020b-mkl=sequential-vtst-karolina.eb modified: v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential-march=znver3-karolina.eb modified: v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential.eb modified: v/VASP/VASP-6.3.1-foss-2022a.eb modified: v/VASP/VASP-6.3.1-intel-2021b.eb modified: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb modified: v/VASP/VASP-6.3.2-intel-2021b-SCPC.eb
64 lines
2.1 KiB
Plaintext
64 lines
2.1 KiB
Plaintext
# IT4Innovations
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# LK 2022
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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 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': '2020b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
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else:
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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 = ['vasp.5.4.1.tar.gz']
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dependencies = [
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('FFTW', '3.3.8'),
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('zlib', '1.2.11'),
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]
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prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
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# AMD/intel cpu
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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||" 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 = 'chem'
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