# IT4Innovations 2019

name = 'CP2K'
version = '6.1'

homepage = 'http://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': 'intel', 'version': '2017c'}
toolchainopts = {'pic': True}

source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
sources = [SOURCELOWER_TAR_BZ2]
patches = [
    'CP2K-2.4.0-fix_compile_date_lastsvn.patch',
]
checksums = [
    'af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b',  # cp2k-6.1.tar.bz2
    '02475cbe24c8d4ba27037c826adf8a534cad634c3c4e02c21d743f5284516bda',  # CP2K-2.4.0-fix_compile_date_lastsvn.patch
]

dependencies = [
    ('Libint', '1.1.6'),
#    ('libxc', '4.3.4'),
    ('libxsmm', '1.8.3'),
    ('FFTW', '3.3.8'),
    ('PLUMED', '2.4.2'),
]

builddependencies = [
    ('flex', '2.6.4', '', True),
    ('Bison', '3.0.4', '', True),
]

# values to use here are +1 those used for building Libint
# see https://github.com/cp2k/cp2k/blob/master/cp2k/tools/hfx_tools/libint_tools/README_LIBINT
extradflags = "-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5"

# regression test reports failures
ignore_regtest_fails = True

parallel = 1

moduleclass = 'chem'