pybec.parsers.get_final_positions

pybec.parsers.get_final_positions(output_file, unit_multiplier=1.0)

Retrieves the final positions from the last step of the specified output file.

Parameters

output_file (str) – File path to the output file for the step from which to pull converged forces.

Returns

Ionic coordinates in a dictionary where the keys are the element symbols and the values are the numpy coordinate array for all atoms of that element.

Return type

dict