ASE2SPRKKR
Contents
How to use the package
More about the package installation
Philosophy of the package (for developers)
Changelog
Hastily written ASE2SPRKKR slides
Examples
Links
ASE2SPRKKR homepage
ASE - atomic simulation environment
SPR-KKR
GitHub repository
PyPI package
SPR-KKR manual
Class documentation
ase2sprkkr
bindings
version
config
sprkkr
reference_systems
structure
sprkkr_grammar_types
configuration
atomic_types
moments
radial
sysfile
sysfile_content
write_sysfile
calculator
radial_meshes
occupations
sites
build
atoms_region
sprkkr_atoms
spacegroup_info
io_data
test
tools
input_parameters
outputs
potentials
physics
ase
asr
visualise
output_files
common
examples
ASE2SPRKKR
ase2sprkkr
sprkkr
sysfile
write_sysfile
View page source
write_sysfile
Full name:
ase2sprkkr.sprkkr.sysfile.write_sysfile
ase2sprkkr.sprkkr.sysfile.
write_sysfile
(
atoms
,
filename
)
[source]
Parameters
:
filename
(
str
)