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.