aiida_quantumespresso.calculations.functions.xspectra.merge_spectra

CalcFunction to merge multiple XyData nodes of calculated XANES spectra into a new XyData node.

Module Contents

Functions

merge_spectra(**kwargs)

Compile all calculated spectra into a single XyData node for easier plotting.

aiida_quantumespresso.calculations.functions.xspectra.merge_spectra.merge_spectra(**kwargs)

Compile all calculated spectra into a single XyData node for easier plotting.

The keyword arguments must be an arbitrary number of XyData nodes from the output_spectra of XspectraCalculation`s, all other `kwargs will be discarded at runtime.

Returns a single XyData node where each set of y values is labelled according to the polarisation vector used for the XspectraCalculation.