3.5.13. `horton.io.xyz` – XYZ file format¶

horton.io.xyz.load_xyz(filename)¶

Load a molecular geometry from a .xyz file.

Argument:

filename: The file to load the geometry from

Returns: dictionary with title`, ``coordinates and numbers.

horton.io.xyz.dump_xyz(filename, data)¶

Write an .xyz file.

Arguments:

filename: The name of the file to be written. This usually the extension ”.xyz”.
data: An IOData instance. Must contain coordinates and numbers. May contain title.