RSPt/20230120-cpeGNU-22.06 (RSPt-20230120-cpeGNU-22.06.eb)
This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/r/RSPt/RSPt-20230120-cpeGNU-22.06.eb. The corresponding module would be RSPt/20230120-cpeGNU-22.06.
# contributed by Johan Hellsvik (PDC) and Peter Larsson (LUMI)
easyblock = 'MakeCp'
name = 'RSPt'
version = '20230120'
homepage = 'https://www.physics.uu.se/research/materials-theory/ongoing-research/code-development/rspt-main/'
whatis = [
'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}
maxparallel=1
# Request access to RSPt source code by contacting the developers.
sources =['%(namelower)s-%(version)s.zip']
# Creating the RSPTmake.inc file
prebuildopts = 'echo "FCOMPILER = ftn" > RSPTmake.inc && '
prebuildopts += 'echo "FCOMPILERFLAGS = -O3 -march=native -mtune=native -mfma -mavx2 -m3dnow -fomit-frame-pointer -ffree-line-length-0 -fallow-argument-mismatch" >> RSPTmake.inc && '
prebuildopts += 'echo "FCPPFLAGS = -DMPI -DMEMORY_STORE -fallow-argument-mismatch" >> RSPTmake.inc && '
prebuildopts += 'echo "F90COMPILER = ftn" >> RSPTmake.inc && '
prebuildopts += 'echo "F90COMPILERFLAGS = $(FCOMPILERFLAGS) -ffree-form" >> RSPTmake.inc && '
prebuildopts += 'echo "CCOMPILER = ftn" >> RSPTmake.inc && '
prebuildopts += 'echo "CCOMPILERFLAGS = -O3 -march=native -mtune=native -mfma -mavx2 -m3dnow -fomit-frame-pointer" >> RSPTmake.inc && '
prebuildopts += 'echo "CPPFLAGS = -DMPI -DMEMORY_STORE -fallow-argument-mismatch" >> RSPTmake.inc && '
prebuildopts += 'echo "EXTRALIBS = -z muldefs" >> RSPTmake.inc && '
dependencies = [
('cray-libsci/21.08.1.2', EXTERNAL_MODULE),
('cray-fftw/3.3.10.1', EXTERNAL_MODULE),
]
files_to_copy = [
(['./bin'], '.'),
(['./testsuite'], '.'),
]
sanity_check_paths = {
'files': ['bin/rspt','bin/runs'],
'dirs': ['bin',],
'dirs': ['testsuite',],
}
moduleclass = 'phys'