pybec.parsers.get_final_cell

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

Retrieves the final cell vectors 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

A 3x3 array of the cell vectors, as 3 row vectors [[a1,a2,a3],[b1,b2,b3],[c1,c2,c3]]

Return type

np.ndarray