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: