pybec.parsers.get_coordinates

pybec.parsers.get_coordinates(xyz_file, skip=2, delimiter=None)

Loads the XYZ coordinates of the specified file.

Parameters

• xyz_file (str) – File path to the .xyz file containing the relaxed crystal structure

• delimiter (str) – delimiter separating x, y, z coordinates in the file, to be used by numpy’s genfromtxt method

Returns

The coordinates in angstroms in a dictionary where the keys are the element symbols and the values are the numpy arrays of the coordinates for all atoms of that element.

Return type

dict