htesp.scftocif

Module to extract structures

Functions

cellpar(filename)	Function to compute lattice parameters :param filename: :type filename: QE scf input file
main([filename, argv])	main function.
scf_tocif(filename)	Function to convert QE scf.in file to .cif prameters --------- filename : QE input file

htesp.scftocif.scf_tocif(filename)

Function to convert QE scf.in file to .cif prameters ——— filename : QE input file

htesp.scftocif.cellpar(filename)

Function to compute lattice parameters :param filename: :type filename: QE scf input file

htesp.scftocif.main(filename=None, argv=None)

main function.

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