# IT4Innovations 2017

name = 'CP2K'
version = '5.1'
versionsuffix = '-dev'

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': '2017a'}
toolchainopts = {'pic': True}

sources = ['master.zip']
source_urls = ['https://github.com/cp2k/cp2k/archive']

patches = [
    'CP2K-2.4.0-fix_compile_date_lastsvn.patch',
]

# everything have to be with same toolchain!
dependencies = [
    ('Libint', '1.1.6'),
    ('libxc', '4.0.2'), # keep version 2.2.2
    ('PLUMED', '2.3.0'),
    ('libxsmm', '1.6.4'),
]

builddependencies = [
    ('flex', '2.6.4', '', True),
    ('Bison', '3.0.4', '', True),
    ('libtool', '2.4.6'),
]

# don't use parallel make, results in compilation failure
# because Fortran module files aren't created before they are needed
parallel = 1

# regression test reports failures
ignore_regtest_fails = True

plumed = True

moduleclass = 'chem'