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new file: u/UCC/UCC-1.2.0-GCCcore-12.3.0.eb new file: v/VASP/VASP-6.4.3-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch modified: v/VASP/VASP-6.4.3-NVHPC-24.3-CUDA-12.3.0.eb
81 lines
2.5 KiB
Plaintext
81 lines
2.5 KiB
Plaintext
# IT4Innovations
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# LK 2024
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.4.3'
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local_cudaversion = '12.3.0'
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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': '24.3-CUDA-12.3.0'}
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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-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch']
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checksums = [
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{'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
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{'VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch': '2991eb38d138f4066164d185968f37ad9ab88ec00ce80e7cfe9f095dffa115b5'},
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]
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dependencies = [
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('OpenMPI', '4.1.6'),
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('FFTW.MPI', '3.3.10'),
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('FFTW', '3.3.10'),
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('imkl', '2022.2.1', '', True),
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('ScaLAPACK', '3.0'),
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('HDF5', '1.14.3'),
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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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# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary
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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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prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
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prebuildopts += 'sed -i "s|cuda12.1|cuda12.3|g" makefile.include && '
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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 = 'chem'
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