htesp.band

Module to write input files for QE band calculations

Functions

main([material_id, compound_name, prefix, argv])	main function.
write_band_input(material_id, compound_name, ...)	Function to write band.in file to process a bandstructure .freq.gp file in Quantum ESPRESSO calculations.

htesp.band.write_band_input(material_id, compound_name, prefix, dynamic_matrix)

Function to write band.in file to process a bandstructure .freq.gp file in Quantum ESPRESSO calculations.

Parameters: - material_id (str): Materials ID of the compound.. - compound_name (str): Compound name. - prefix (str): Prefix used in the QE calculations. - dynamic_matrix (str): Bandstructure file to process.

Returns: None

htesp.band.main(material_id=None, compound_name=None, prefix=None, argv=None)

main function.

FIX(21): main is the entry point htesp.workflow.run_helper() calls; the three values may also be passed directly.