RSPt/20211004-cpeGNU-22.06 (RSPt-20211004-cpeGNU-22.06.eb)
This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/r/RSPt/RSPt-20211004-cpeGNU-22.06.eb. The corresponding module would be RSPt/20211004-cpeGNU-22.06.
# contributed by Peter Larsson (LUMI) and Johan Hellsvik (PDC)
easyblock = 'MakeCp'
name = 'RSPt'
version = '20211004'
homepage = 'https://www.physics.uu.se/research/materials-theory/ongoing-research/code-development/rspt-main/'
whatis = [
'Description: RSPt is a code for electronic structure calculations'
]
description = """
RSPt is a code for electronic structure calculations and its acronym
stands for Relativistic Spin Polarized toolkit. RSPt offers a robust
and flexible set of tools to calculate total energies, magnetic moments,
band structures, Fermi surfaces and densities of states for all elements,
and combinations thereof, over a wide range of volumes and structures.
"""
toolchain = {'name': 'cpeGNU', 'version': '22.06'}
toolchainopts = {'usempi': True}
# The repo is not public, so you need to provide a source tarball. Adjust the name as necessary.
sources =['rspt-20211004.zip']
patches = [
('./RSPTmake.inc','%(builddir)s/%(namelower)s-%(version)s/RSPTmake.inc')
]
dependencies = [
('cray-libsci/22.06.1.3', EXTERNAL_MODULE),
('cray-fftw/3.3.10.1', EXTERNAL_MODULE),
]
files_to_copy = [
(['./bin'], '.'),
]
sanity_check_paths = {
'files': ['bin/rspt','bin/runs'],
'dirs': ['bin',],
}
maxparallel = 1
moduleclass = 'phys'