`aiida_quantumespresso.tools.calculations.pw`#

Tools for nodes created by running the PwCalculation class.

Module Contents#

Calculation tools for PwCalculation.

class aiida_quantumespresso.tools.calculations.pw.PwCalculationTools(node)[source]#

Calculation tools for PwCalculation.

Methods implemented here are available on any CalcJobNode produced by the PwCalculation class through the `tools attribute.

get_scf_accuracy(index=0)[source]#

Return the array of SCF accuracy values for a given SCF cycle.

Parameters:

index – the zero-based index of the desired SCF cycle

Returns:

a list of SCF accuracy values of a certain SCF cycle.

Raises:

ValueError – if the node does not have the output_trajectory output
ValueError – if output_trajectory does not have the scf_accuracy or scf_iterations arrays
IndexError – if the index is out of range

get_magnetic_configuration(atol: float = 0.5, ztol: float = 0.05) → aiida.common.AttributeDict[source]#: Get the final magnetic configuration of a pw.x calculation.