# 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': '2024a'}
toolchainopts = {'pic': True, 'openmp': True}

source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s/']
sources = [SOURCELOWER_TAR_BZ2]
checksums = ['65c8ad5488897b0f995919b9fa77f2aba4b61677ba1e3c19bb093d5c08a8ce1d']

builddependencies = [
    ('flex', '2.6.4', '', ('GCCcore', '13.3.0')),
    ('Bison', '3.8.2', '', ('GCCcore', '13.3.0')),
]
dependencies = [
    ('Libint', '2.9.0', '-lmax-6-cp2k', ('GCC', '13.3.0')),
    ('libxc', '6.2.2', '', ('GCC', '13.3.0')),
    ('libvori', '220621', '', ('GCCcore', '13.3.0')),
    ('FFTW', '3.3.10', '', ('GCC', '13.3.0')),
    ('PLUMED', '2.9.2'),
    ('libxsmm', '1.17', '', ('GCC', '13.3.0')),
]

# regression test reports handful of failures,
# we're assuming those are OK to ignore...
ignore_regtest_fails = True
type = 'psmp'

moduleclass = 'chem'