libvdwxc/0.4.0-cpuGNU-24.03 (libvdwxc-0.4.0-cpuGNU-24.03.eb)
Install with the EasyBuild-user module:
To access module help after installation and get reminded for which stacks and partitions the module is installed, usemodule spider libvdwxc/0.4.0-cpuGNU-24.03.
EasyConfig:
easyblock = 'ConfigureMake'
name = 'libvdwxc'
version = '0.4.0'
homepage = 'https://libvdwxc.materialsmodeling.org/'
description = """libvdwxc is a general library for evaluating energy and potential for
exchange-correlation (XC) functionals from the vdW-DF family that can be used with various
of density functional theory (DFT) codes."""
toolchain = {'name': 'cpeGNU', 'version': '24.03'}
toolchainopts = {'pic': True, 'openmp': False}
source_urls = ['https://launchpad.net/libvdwxc/stable/%(version)s/+download/']
sources = [SOURCE_TAR_GZ]
checksums = ['3524feb5bb2be86b4688f71653502146b181e66f3f75b8bdaf23dd1ae4a56b33']
dependencies = [
('cray-fftw/3.3.10.7', EXTERNAL_MODULE),
]
preconfigopts = 'unset CC && unset FC && '
sanity_check_paths = {
'files': ['bin/%s' % x for x in ['libvdwxc_fdtest', 'libvdwxc_maintest',
'libvdwxc_q0test', 'libvdwxc_q0test2']] +
['lib/lib%s.%s' % (x, y) for x in ['vdwxc', 'vdwxcfort']
for y in ['a', SHLIB_EXT]],
'dirs': ['include'],
}