octadist.cli¶

octadist.octadist_cli.check_file(file)[source]¶

Check if input file is exist or not.

Parameters:	file (str) – Input file name.
Returns:	file (str) – Input file name.

octadist.octadist_cli.find_coord(file)[source]¶

Find atomic symbols and atomic coordinates of structure.

Parameters:	file (str) – Input file name.
Returns:	atom (list) – Atomic symbols. coord (list) – Atomic coordinates.

octadist.octadist_cli.calc_param(coord)[source]¶

Calculate octahedral distortion parameters.

Parameters:	coord (array_like) – Atomic coordinates of octahedral structure.
Returns:	computed (dict) – Computed parameters: zeta, delta, sigma, theta.

octadist.octadist_cli.run_cli()[source]¶: OctaDist command-line interface (CLI). This function has been implemented by entry points function in setuptools package.