Random¶

RandomCalculator ¶

RandomCalculator(
    fmax: float = 0.1,
    steps: int = 1000,
    optimizer: type[Optimizer] | str = "FIRE",
    relax_cell: bool = True,
    fix_symmetry: bool = False,
    fix_atoms: bool = False,
    hydrostatic_strain: bool = False,
    symprec: float = 0.01,
    traj_file: str | None = None,
    interval: int = 1,
    verbose: bool = False,
    params_asecellfilter: dict | None = None,
    include_magmoms: bool = False,
    include_dipoles: bool = False,
    **kwargs: Any,
)

A tiny calculator that returns random energies and forces for every call.

calculator `property` ¶

calculator: Calculator

Returns a bare ASE Calculator instance.

Unused by this class since calculate() and relax() are both overridden directly, but still required to satisfy BaseCalculator's abstract property.

Returns:

Name	Type	Description
`Calculator`	`Calculator`	A plain ASE Calculator instance.

calculate ¶

calculate(
    structure: Atoms | Structure | Molecule, **kwargs: Any
) -> dict[str, Any]

Pretend to calculate: return a random energy and random forces.

Parameters:

Name	Type	Description	Default
`structure`	`Atoms \| Structure \| Molecule`	The structure to calculate (used to determine number of atoms).	required
`**kwargs`	`Any`	Additional keyword arguments (ignored).	`{}`

relax ¶

relax(
    structure: Atoms | Structure | Molecule, **kwargs: Any
) -> dict[str, Any]

Pretend to relax: return the same structure, a random energy, and random forces.