check_converged
check_converged#
- atomate2.amset.run.check_converged(new_transport: dict, old_transport: dict, properties: tuple[str, ...] = _CONVERGENCE_PROPERTIES, tolerance: float = 0.1) bool [source]#
Check if all transport properties (averaged) are converged within the tol.
- Parameters
- new_transport
dict
The new transport data.
- old_transport
dict
The old transport data.
- properties
tuple
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.
- tolerance
float
Relative convergence tolerance. Default is
0.1
(i.e. 10 %).
- new_transport
- Returns
- bool
Whether the new transport data is converged.