3.6.13. 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.