pybec.parsers.get_converged_forces

pybec.parsers.get_converged_forces(output_file)

Retrieves the converged forces 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 forces in a dictionary where the keys are the element symbols and the values are the numpy force array for all atoms of that element.

Return type

dict