mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
1149e65a51
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
45 lines
1.3 KiB
Plaintext
45 lines
1.3 KiB
Plaintext
# IT4Innovations 2022
|
|
# JK
|
|
#16007
|
|
|
|
##
|
|
# Author: Robert Mijakovic <robert.mijakovic@lxp.lu>
|
|
##
|
|
name = 'CP2K'
|
|
version = '2022.1'
|
|
|
|
homepage = 'https://www.cp2k.org/'
|
|
description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
|
|
simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
|
|
methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
|
|
classical pair and many-body potentials. """
|
|
|
|
toolchain = {'name': 'foss', 'version': '2022a'}
|
|
toolchainopts = {'pic': True, 'openmp': True}
|
|
|
|
source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
|
|
sources = [SOURCELOWER_TAR_BZ2]
|
|
checksums = ['2c34f1a7972973c62d471cd35856f444f11ab22f2ff930f6ead20f3454fd228b']
|
|
|
|
# https://github.com/cp2k/cp2k/releases/download/v2022.1/cp2k-2022.1.tar.bz2
|
|
dependencies = [
|
|
('Libint', '2.7.2', '-lmax-6-cp2k'),
|
|
('libxc', '5.2.3'),
|
|
('libxsmm', '1.17'),
|
|
('FFTW', '3.3.10'),
|
|
('PLUMED', '2.8.0'),
|
|
]
|
|
|
|
builddependencies = [
|
|
('flex', '2.6.4'),
|
|
('Bison', '3.8.2'),
|
|
]
|
|
|
|
type = 'psmp'
|
|
|
|
# regression test reports handful of failures,
|
|
# we're assuming those are OK to ignore...
|
|
ignore_regtest_fails = True
|
|
|
|
moduleclass = 'chem'
|