ASE2SPRKKR
Contents
How to use the package
More about the package installation
Philosophy of the package (for developers)
Changelog
Hastily written ASE2SPRKKR slides
Links
ASE2SPRKKR homepage
ASE - atomic simulation environment
SPR-KKR
GitHub repository
PyPI package
SPR-KKR manual
Class documentation
ase2sprkkr
bindings
version
config
sprkkr
tools
input_parameters
outputs
potentials
physics
ase
asr
asr
bader
bandstructure
berry
borncharges
bse
calculators
chc
convex_hull
core
database
defectformation
deformationpotentials
dimensionality
dos
emasses
exchange
fere
fermisurface
formalpolarization
gs
gw
hse
infraredpolarizability
magnetic_anisotropy
magstate
pdos
phonons
phonopy
piezoelectrictensor
plasmafrequency
polarizability
projected_bandstructure
push
raman
relax
setinfo
setup
stiffness
structureinfo
test
acceptance
conftest
fixtures
materials
mocks
test_bandstructure
test_berry
test_borncharges
test_bse
test_cli
test_convex_hull
test_core
test_core_material
test_core_results
test_database_duplicates
test_database_fromtree
test_database_rmsd
test_database_totree
test_dimensionality
test_emasses
test_fixtures
test_formalpolarization
test_gs
test_gw
test_hse
test_pdos
test_phonons
test_phonopy
test_piezoelectrictensor
test_plasmafrequency
test_polarizability
test_projected_bandstructure
test_raman
test_relax
test_setinfo
test_setup_decorate
test_setup_displacements
test_setup_magnetize
test_setup_materials
test_setup_scanparams
test_setup_strains
test_setup_symmetrize
test_stiffness
utils
workflow
visualise
output_files
common
ASE2SPRKKR
ase2sprkkr
asr
test
test_database_rmsd
rattle_atoms
View page source
rattle_atoms
Full name:
ase2sprkkr.asr.test.test_database_rmsd.rattle_atoms
ase2sprkkr.asr.test.test_database_rmsd.
rattle_atoms
(
atoms
,
scale
=
0.01
,
seed
=
42
)
[source]