BuildcellOptions

pydantic model autoplex.settings.BuildcellOptions

A model describing the parameters for buildcell.

field ABFIX: bool = False

Whether to fix the lattice vectors

field NFORM: str | None = None

The number of formula units

field SYMMOPS: str | None = None

Build structures having a specified number of symmetry operations. For crystals, the allowed values are (1,2,3,4,6,8,12,16,24,48). For clusters (indicated with #CLUSTER), the allowed values are (1,2,3,5,4,6,7,8,9,10,11,12,24). Ranges are allowed (e.g., #SYMMOPS=1-4).

field SYSTEM: None | Literal['Rhom', 'Tric', 'Mono', 'Cubi', 'Hexa', 'Orth', 'Tetra'] | set[Literal['Rhom', 'Tric', 'Mono', 'Cubi', 'Hexa', 'Orth', 'Tetra']] = None

Enforce a crystal system

field SLACK: float | None = None

The slack factor

field OCTET: bool = False

Check number of valence electrons is a multiple of eight

field OVERLAP: float | None = None

The overlap factor

field MINSEP: str | None = None

The minimum separation