[RSPt] [package list]

RSPt/20211004-cpeGNU-21.12 (RSPt-20211004-cpeGNU-21.12.eb)

Install with the EasyBuild-user module:

eb RSPt-20211004-cpeGNU-21.12.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider RSPt/20211004-cpeGNU-21.12.

EasyConfig:

# 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': '21.12'}
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/21.08.1.2', EXTERNAL_MODULE),
     ('cray-fftw/3.3.8.12', EXTERNAL_MODULE),
]

files_to_copy = [
    (['./bin'], '.'),
]

sanity_check_paths = {
    'files': ['bin/rspt','bin/runs'],
    'dirs': ['bin',],
}

maxparallel = 1
moduleclass = 'phys'

[RSPt] [package list]