easyconfigs-it4i/l/libxc/libxc-5.1.5-intel-2020a.eb

# IT4Innovations 2022
# JK

easyblock = 'CMakeMake'

name = 'libxc'
version = '5.1.5'

homepage = 'https://www.tddft.org/programs/libxc'
description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
 The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""

toolchain = {'name': 'intel', 'version': '2020a'}

source_urls = ['https://www.tddft.org/programs/libxc/down.php?file=%(version)s/']
sources = [SOURCE_TAR_GZ]
checksums = ['02e4615a22dc3ec87a23efbd3d9be5bfad2445337140bad1720699571c45c3f9']

builddependencies = [
    ('CMake', '3.16.4'),
    ('Perl', '5.30.2'),
]

separate_build_dir = True

local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"

# perform iterative build to get both static and shared libraries
configopts = [
    local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
    local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
]

parallel = 1

# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
# this is required when RPATH linking is used
pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "

runtest = 'test'

sanity_check_paths = {
    'files': ['bin/xc-info'] +
             ['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
    'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'],
}

moduleclass = 'chem'