otter.StateExportOptions

class otter.StateExportOptions(profile: str = 'complete', include_groups: tuple[str, ...] = (), r_max_bohr: float = 20.0, k_max_bohr_inv: float = 20.0, require_converged_hnc: bool = True, compressed: bool = True, include_electronic_profiles: bool | None = None, include_orbital_densities: bool | None = None)

Bases: object

Controls for one portable state export.

Methods

__init__([profile, include_groups, ...])

Attributes

• compressed

• groups

• include_electronic_profiles

• include_groups

• include_orbital_densities

• k_max_bohr_inv

• profile

• r_max_bohr

• require_converged_hnc

• requires_ion_stage

Examples using StateExportOptions

Al: complete electronic-to-ionic workflow

Al: complete electronic-to-ionic workflow

Al: elastic Rayleigh weight versus density

Al: elastic Rayleigh weight versus density