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deleted: c/CASTEP/CASTEP-25.12-foss-2023b.eb new file: c/CASTEP/CASTEP-25.12-intel-2024a.eb new file: n/NCCL/NCCL-2.21.5-GCCcore-14.2.0-CUDA-12.8.0.eb modified: n/NVHPC/NVHPC-24.9-CUDA-12.6.0.eb new file: n/NVHPC/NVHPC-25.3-CUDA-12.8.0.eb new file: o/OpenMPI/OpenMPI-5.0.7-25.3-CUDA-12.8.0.eb new file: o/OpenMPI/OpenMPI-5.0.7-GCC-14.2.0.eb new file: u/UCC-CUDA/UCC-CUDA-1.3.0-GCCcore-14.2.0-CUDA-12.8.0.eb deleted: u/UCC/UCC-1.3.0-GCCcore-14.2.0.eb new file: v/VASP/VASP-6.5.1-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch new file: v/VASP/VASP-6.5.1-NVHPC-24.3-CUDA-12.3.0.eb new file: v/VASP/VASP-6.5.1-intel-2024a.eb new file: v/VASP/VASP-6.5.1-intel-hdf5.patch
66 lines
2.4 KiB
Plaintext
66 lines
2.4 KiB
Plaintext
# IT4Innovations
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# LK 2025
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.5.1'
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homepage = 'http://www.vasp.at'
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docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
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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 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': '2024a'}
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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-intel-hdf5.patch']
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checksums = [
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{'vasp.%(version)s.tgz': 'a53fd9dd2a66472a4aa30074dbda44634fc663ea2628377fc01d870e37136f61'},
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{'VASP-%(version)s-intel-hdf5.patch': '1289ed84508c9e655ba00da623231e48cd773edda1344bdf3ea13e08ae910d9b'},
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]
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# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
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# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90.
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dependencies = [
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('HDF5', '1.14.3'),
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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 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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# Fix icc vs icx
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prebuildopts += 'sed -i "s|CC_LIB = icc|CC_LIB = icx|" makefile.include && '
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# Fix icpc vs icpx
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prebuildopts += 'sed -i "s|CXX_PARS = icpc|CXX_PARS = icpx|" 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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max_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 = 'chem'
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