create_wt_inputs

Module to write wanniertools input files

Functions

kpoint_path(filename)	Extracts Brillouin zone high symmetry path using ASE modules for bulk and slab systems (if POSCAR-slab is available).
main()	Main function to execute different operations based on command-line arguments.
wt_body(mpid, compound[, surface])	Writes wt.in file in the format of 'wt-mpid-compound.in' inside WT_dir, based on information given in wanniertool_input keyword within config.json file.

create_wt_inputs.kpoint_path(filename)

Extracts Brillouin zone high symmetry path using ASE modules for bulk and slab systems (if POSCAR-slab is available).

Parameters: - filename (str): The filename of the QE input file ‘scf.in’ or VASP ‘POSCAR’ file.

Returns: None Example: ——— >>> kpoint_path(“scf.in”)

create_wt_inputs.wt_body(mpid, compound, surface=False)

Writes wt.in file in the format of ‘wt-mpid-compound.in’ inside WT_dir, based on information given in wanniertool_input keyword within config.json file.

Parameters: - mpid (str): Materials ID. - compound (str): Compound name used in mpid-list.in. - surface (bool): If True, includes cards printed for surface calculations. Default is False.

Returns: None Example: ——— >>> wt_body(“mp-1234567”, “Si2”) for bulk properties calculation

create_wt_inputs.main()

Main function to execute different operations based on command-line arguments.

Command-line arguments: - mpid (str): Material ID. - compound (str): Compound name. - prefix (str): Prefix value. - condition (str): Condition for different operations. - surface_prop (str): Surface property indicator.

Returns: None