pybec.parsers.get_lattice

pybec.parsers.get_lattice(xyz_file)

Loads the lattice vectors from the specified file.

Parameters

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

Returns

The lattice vectors in angstroms in a numpy array where the rows are lattice vectors a, b, and c, and the columns are the unit directions x, y, z.

Return type

numpy.ndarray