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new file: c/ctffind/ctffind-4.1.14-foss-2021a.eb new file: f/FFTW.MPI/FFTW.MPI-3.3.8-NVHPC-22.2.eb modified: f/FFTW/FFTW-3.3.10-NVHPC-22.2-amd.eb new file: f/FFTW/FFTW-3.3.8-NVHPC-22.2-amd.eb new file: f/FFTW/FFTW-3.3.8-NVHPC-22.2.eb modified: h/HDF5/HDF5-1.12.1-NVHPC-22.2.eb new file: h/HDF5/HDF5-1.12.2-gompi-2022a.eb new file: h/HDF5/HDF5-1.12.2-iimpi-2022a.eb new file: l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb new file: p/PLUMED/PLUMED-2.8.0-foss-2022a.eb new file: q/QD/QD-2.3.17-NVHPC-22.2.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb new file: r/RELION/RELION-4.0-beta-foss-2021a.eb new file: s/ScaLAPACK/ScaLAPACK-3.0-NVHPC-22.2.eb new file: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch modified: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb new file: x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb deleted: f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2022a.eb deleted: h/HDF5/HDF5-1.13.1-gompi-2022a.eb deleted: h/HDF5/HDF5-1.13.1-iimpi-2022a.eb
73 lines
2.1 KiB
Plaintext
73 lines
2.1 KiB
Plaintext
# IT4Innovations 2022
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# JK
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.3.2'
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local_cudaversion = '11.6.0'
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versionsuffix = '-CUDA-%s' % local_cudaversion
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homepage = 'https://www.vasp.at'
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docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
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description = """
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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 GPU-enabled build.
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To use VASP, you need an academic license from University of Vienna.
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Follow the instructions at https://www.vasp.at/index.php/faqs.
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Please send us the ID of your VASP license, list of authorized users for whom you require access,
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and their email which is associated with your license (use only https://support.it4i.cz/rt).
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We are responsible for verifying your licenses.
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"""
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toolchain = {'name': 'NVHPC', 'version': '22.2'}
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toolchainopts = {'pic': 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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patches = ['VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch']
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checksums = [
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'f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a', # vasp.6.3.2.tgz
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# VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch
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'ba944e61219684af0313fc32fd64c31a0b61919b8c3829ed4651c40d60675ed3',
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]
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dependencies = [
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('OpenMPI', '4.1.2', versionsuffix),
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('FFTW.MPI', '3.3.8'),
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('imkl', '2022.1.0', '', True),
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('ScaLAPACK', '3.0'),
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('HDF5', '1.12.1'),
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('QD', '2.3.17'),
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]
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prebuildopts = 'cp arch/makefile.include.nvhpc_acc ./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 '
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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 = """
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add_property('state','license')
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add_property('arch', 'gpu')
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"""
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moduleclass = 'phys'
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