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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
53 lines
1.8 KiB
Plaintext
53 lines
1.8 KiB
Plaintext
# IT4Innovations 2021
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# LK
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.2.0'
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versionsuffix = '-mkl=sequential'
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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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toolchainopts = {'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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prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
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# Makefile uses LIBS as a list of folders
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prebuildopts += 'unset LIBS && '
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_targets = ['std', 'gam', 'ncl']
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buildopts = '%s ' % ' '.join(_targets)
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buildopts += 'FCL="$MPIF90" DEBUG="$FFLAGS" OFLAG="$FFLAGS" OFLAG_1="${FFLAGS/O2/O1}" OFLAG_2="$FFLAGS" '
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buildopts += 'OFLAG_3="${FFLAGS/O2/O3}" CFLAGS_LIB="$CFLAGS" FFLAGS_LIB="$FFLAGS" BLAS="$LIBBLAS" '
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buildopts += 'LAPACK="$LIBLAPACK" BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK"'
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# https://www.vasp.at/wiki/index.php/Validation_tests
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runtest = 'test'
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parallel = 1
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files_to_copy = [(['bin/vasp_' + x for x in _targets], 'bin')]
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sanity_check_paths = {
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'files': ['bin/vasp_' + x for x in _targets],
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'dirs': []
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}
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modluafooter = 'add_property("state","license")'
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moduleclass = 'chem'
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