# IT4Innovations
# LK 2021

easyblock = 'ConfigureMake'

name = 'libGridXC'
version = '0.8.5'

homepage = 'https://launchpad.net/libgridxc'
description = """A library to compute the exchange and correlation energy and potential in spherical (i.e. an atom)
 or periodic systems. It is based on SiestaXC."""

toolchain = {'name': 'iimpi', 'version': '2020b'}

source_urls = ['https://launchpad.net/libgridxc/trunk/0.8/+download/']
sources = [SOURCELOWER_TGZ]
checksums = ['66192e2d3379677d6687510915d7b24ffefeec96899b0bbf2adeec63a1d83c26']

dependencies = [('libxc', '4.3.4')]

skipsteps = ['configure', 'install']

prebuildopts = "mkdir build && cd build && sh ../src/config.sh && "
prebuildopts += "cp ../extra/fortran.mk . && "
prebuildopts += "sed -i 's/=gfortran/=${F90}/' fortran.mk && "
prebuildopts += "sed -i 's/=mpif90/=${MPIF90}/' fortran.mk && "
prebuildopts += "export LIBXC_ROOT=$EBROOTLIBXC && "
prebuildopts += "make clean && "

buildopts = "WITH_LIBXC=1 WITH_MPI=1 PREFIX=%(installdir)s"

parallel = 1

sanity_check_paths = {
    'files': ['gridxc.mk', 'libxc.mk', 'lib/libGridXC.a'],
    'dirs': [],
}

moduleclass = 'chem'