# 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-binutils=system --with-mkl=system --with-gcc=system --with-mpich=system --with-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'

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': 'dummy', 'version': ''}

sources = [SOURCELOWER_TAR_BZ2]
source_urls = [SOURCEFORGE_SOURCE]

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

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

dependencies = [
    ('MPICH', '3.2', '-snapshot-20160419-2.25', ('GCC', '5.3.1')),
    ('imkl', '2017.1.132', '', ('iimpi', '2017a')),
]

builddependencies = [
    ('CMake', '3.9.1', '', True),
]

moduleclass = 'chem'