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new file: c/CP2K/CP2K-2024.1-foss-2022a.eb new file: h/HDF5/HDF5-1.14.0-nvompi-2022.07.eb new file: h/HDF5/HDF5-1.14.0-nvompi-2023.03.eb new file: h/HDF5/HDF5-1.14.0-nvompi-2023.05.eb new file: h/HDF5/HDF5-1.14.0-nvompi-2023.11.eb new file: n/NCCL/NCCL-2.19.4-GCCcore-13.2.0-CUDA-12.2.0.eb new file: n/NVHPC/NVHPC-23.11.eb modified: n/NVHPC/NVHPC-23.7.eb new file: n/nvompi/nvompi-2023.03.eb new file: n/nvompi/nvompi-2023.05.eb new file: n/nvompi/nvompi-2023.11.eb modified: o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb new file: o/OpenMPI/OpenMPI-4.1.5-NVHPC-23.11-CUDA-12.2.0.eb new file: o/OpenMPI/OpenMPI-4.1.6-NVHPC-23.11-CUDA-12.2.0.eb new file: o/OpenMPI/OpenMPI-4.1.6-NVHPC-23.3-CUDA-12.2.0.eb new file: o/OpenMPI/OpenMPI-4.1.6-NVHPC-23.5-CUDA-12.2.0.eb new file: p/pkgconf/pkgconf-2.0.3-NVHPC-23.11.eb new file: u/UCC-CUDA/UCC-CUDA-1.2.0-GCCcore-13.2.0-CUDA-12.2.0.eb new file: u/UCX-CUDA/UCX-CUDA-1.15.0-GCCcore-13.2.0-CUDA-12.2.0.eb deleted: h/HDF5/HDF5-1.14.0-NVHPC-23.5.eb
41 lines
1.2 KiB
Plaintext
41 lines
1.2 KiB
Plaintext
# IT4Innovations
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# LK 2024
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name = 'CP2K'
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version = '2024.1'
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homepage = 'https://www.cp2k.org/'
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description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
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simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
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methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
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classical pair and many-body potentials. """
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toolchain = {'name': 'foss', 'version': '2022a'}
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toolchainopts = {'pic': True, 'openmp': True}
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source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
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sources = [SOURCELOWER_TAR_BZ2]
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checksums = ['a7abf149a278dfd5283dc592a2c4ae803b37d040df25d62a5e35af5c4557668f']
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# https://github.com/cp2k/cp2k/releases/download/v2022.1/cp2k-2022.1.tar.bz2
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dependencies = [
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('Libint', '2.7.2', '-lmax-6-cp2k'),
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('libxc', '5.2.3'),
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('libxsmm', '1.17'),
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('FFTW', '3.3.10'),
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('PLUMED', '2.8.0'),
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]
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builddependencies = [
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('flex', '2.6.4'),
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('Bison', '3.8.2'),
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]
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type = 'psmp'
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# regression test reports handful of failures,
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# we're assuming those are OK to ignore...
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ignore_regtest_fails = True
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moduleclass = 'chem'
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