htesp.create_wt_inputs

Module to write wanniertools input files

Functions

main()	Main function to execute different operations based on command-line arguments.
read_wt_input()	Read the wanniertools_input block of config.json.
write_wannier_centres(wout_file[, out])	Extract the final Wannier centres from a wannier90 .wout file.
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 the wanniertools_input keyword within config.json file.

htesp.create_wt_inputs.read_wt_input()

Read the wanniertools_input block of config.json.

FIX(6): the key was misspelled wanniertool_input and the read happened at module scope, so a missing/renamed key broke the import for every caller rather than the one function that needs the data.

Returns:

The wanniertools input block, falling back to DEFAULT_WT_INPUT when config.json does not define one.

Return type:

dict

htesp.create_wt_inputs.write_wannier_centres(wout_file, out='wannier.csv')

Extract the final Wannier centres from a wannier90 .wout file.

Replaces the sed ... | awk '{print $7 $8 $9}' pipeline that used to build wannier.csv.

Parameters:

• wout_file (str) – wannier90 output file, e.g. R<mpid>-<compound>/epw/ex.wout.

• out (str) – CSV file to write. Default 'wannier.csv'.

Returns:

Number of Wannier centres written.

Return type:

int

htesp.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 the wanniertools_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

htesp.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