mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-14 19:01:21 +01:00
50 lines
1.5 KiB
Plaintext
50 lines
1.5 KiB
Plaintext
# IT4Innovations
|
|
# LK 2025
|
|
|
|
name = 'CP2K'
|
|
version = '2025.1'
|
|
|
|
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': '2023a'}
|
|
toolchainopts = {'pic': True, 'openmp': True}
|
|
|
|
source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
|
|
sources = [SOURCELOWER_TAR_BZ2]
|
|
patches = ['CP2K-2025.1-Hg_rel.patch']
|
|
checksums = [
|
|
'65c8ad5488897b0f995919b9fa77f2aba4b61677ba1e3c19bb093d5c08a8ce1d',
|
|
'83646cc39cc0a5374d840691bf00dd45fabeea321ac37b118c19a7cbe1f1276c'
|
|
]
|
|
|
|
builddependencies = [
|
|
('flex', '2.6.4'),
|
|
('Bison', '3.8.2'),
|
|
]
|
|
|
|
dependencies = [
|
|
('Libint', '2.7.2', '-lmax-6-cp2k'),
|
|
('libxc', '6.2.2'),
|
|
('libvori', '220621'),
|
|
('FFTW', '3.3.10'),
|
|
('PLUMED', '2.9.0'),
|
|
]
|
|
if ARCH == 'x86_64':
|
|
# LIBXSMM is not supported supported on ARM with GCC 12.2.0 and 12.3.0
|
|
# see https://www.cp2k.org/dev:compiler_support
|
|
dependencies += [
|
|
('libxsmm', '1.17'),
|
|
]
|
|
|
|
type = 'psmp'
|
|
|
|
# regression test reports handful of failures,
|
|
# we're assuming those are OK to ignore...
|
|
ignore_regtest_fails = True
|
|
|
|
moduleclass = 'chem'
|