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
ase
asr
bindings
common
configuration
examples
input_parameters
output_files
outputs
physics
potentials
sprkkr
atomic_types
atoms_region
build
calculator
configuration
io_data
moments
occupations
radial
radial_meshes
reference_systems
sites
spacegroup_info
sprkkr_atoms
sprkkr_grammar_types
structure
sysfile
sysfile_content
write_sysfile
test
tools
version
visualise
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
)