# IT4Innovations 2017
#
# Manual installation! Only for generating modulfile. RT#11533
#
# easybuild@srv1:/apps/all/CP2K/5.1/tools/toolchain$ ./install_cp2k_toolchain.sh --install-all --mpi-mode=mpich --math-mode=mkl --enable-omp=no --with-local_binutils=system --with-mkl=system --with-gcc=system --with-mpich=system --with-local_binutils=system --with-make=system --with-cmake=system
# cp /apps/all/CP2K/5.1/tools/toolchain/install/arch/*
# source /apps/all/CP2K/5.1/tools/toolchain/install/setup
# make -j 28 ARCH=local VERSION="popt"
#
name = 'CP2K'
version = '5.1.0'

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': 'GCC', 'version': '6.3.0-2.27'}

source_urls = ['https://github.com/cp2k/cp2k/archive/']
sources = ['v%(version)s.tar.gz']

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

modextrapaths = {'PATH': 'exe/local'}

dependencies = [
    ('MPICH', '3.2.1'),
    ('mkl', '2020.0.166', '', True),
]

builddependencies = [
    ('CMake', '3.16.2', '', True),
]

moduleclass = 'chem'
