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new file: c/CP2K/CP2K-8.2-foss-2020b.eb new file: c/CP2K/CP2K-8.2-intel-2020b.eb modified: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6-karolina.eb new file: g/GROMACS/GROMACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb modified: g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.2.eb new file: g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.3.eb new file: i/intel-compilers/intel-compilers-2021.4.0.eb new file: l/Libint/Libint-2.6.0-GCC-10.2.0-lmax-6-cp2k.eb new file: l/libxc/libxc-5.1.3-GCC-10.2.0.eb modified: n/NVHPC/NVHPC-21.11.eb new file: o/Octopus/Octopus-11.3-intel-2020b-mpi.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1-v2.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1.eb new file: p/PETSc/PETSc-3.16.2-intel-2020b.eb new file: p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb new file: p/phonopy/phonopy-2.12.0-conda.eb new file: u/UCX/UCX-1.11.2-GCCcore-11.2.0.eb new file: u/UCX/UCX-1.11.2-NVHPC-21.11-CUDA-11.4.1.eb new file: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-karolina.eb
40 lines
1.1 KiB
Plaintext
40 lines
1.1 KiB
Plaintext
# IT4Innovations
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# LK 2021
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name = 'CP2K'
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version = '8.2'
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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': '2020b'}
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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.0/']
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sources = [SOURCELOWER_TAR_BZ2]
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checksums = ['53e1de7f708e127a6b3824ad3659068f']
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dependencies = [
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('Libint', '2.6.0', '-lmax-6-cp2k'),
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('libxc', '5.1.3'),
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('libxsmm', '1.16.1'),
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('FFTW', '3.3.8'),
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('PLUMED', '2.6.2'),
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]
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builddependencies = [
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('flex', '2.6.4'),
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('Bison', '3.7.1'),
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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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