pybec.parsers

parsers.py Module that mainly deals with extracting information from QuantumEspresso Output

Handles the primary functions

Functions

get_converged_forces(output_file)	Retrieves the converged forces from the last step of the specified output file.
get_coordinates(xyz_file[, skip, delimiter])	Loads the XYZ coordinates of the specified file.
get_dipole(output_file)	Retrieves the electric and ionic polarizations from output file.
get_final_cell(output_file[, unit_multiplier])	Retrieves the final cell vectors from the last step of the specified output file.
get_final_positions(output_file[, ...])	Retrieves the final positions from the last step of the specified output file.
get_full_dipole(directory[, remove_dupes])	Gets the trajectory of the polarization.
get_lattice(xyz_file)	Loads the lattice vectors from the specified file.
get_trajectory(output_file[, unit_multiplier])	Retrieves the final positions from the last step of the specified output file.