check_converged

atomate2.amset.run.check_converged(new_transport: dict, old_transport: dict, properties: tuple[str, ...] = _CONVERGENCE_PROPERTIES, tolerance: float = 0.1) → bool

Check if all transport properties (averaged) are converged within the tol.

Parameters

new_transportdict

The new transport data.

old_transportdict

The old transport data.

propertiestuple of str

List of properties for which convergence is assessed. The calculation is only flagged as converged if all properties pass the convergence checks. Options are: “conductivity”, “seebeck”, “mobility.overall”, “electronic thermal conductivity.

tolerancefloat

Relative convergence tolerance. Default is 0.1 (i.e. 10 %).

Returns

bool

Whether the new transport data is converged.