check_converged#

atomate2.amset.run.check_converged(new_transport, old_transport, properties=_CONVERGENCE_PROPERTIES, tolerance=0.1)[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 %).

Returns:

Whether the new transport data is converged.

Return type:

bool