InputDoc

pydantic model atomate2.forcefields.schemas.InputDoc

The inputs used to run this job.

field structure: Structure = None

The inputted structure.

field relax_cell: bool = None

Whether cell lattice was allowed to change during relaxation.

field fix_symmetry: bool = None

Whether to fix the symmetry of the structure during relaxation. Refines the symmetry of the initial structure.

field symprec: float = None

Tolerance for symmetry finding in case of fix_symmetry.

field steps: int = None

Maximum number of steps allowed during relaxation.

field relax_kwargs: dict | None = None

Keyword arguments that passed to the relaxer function.

field optimizer_kwargs: dict | None = None

Keyword arguments passed to the relaxer’s optimizer.