pybec.output.print_coordinates

pybec.output.print_coordinates(coords, xyz_file, comment='', format='block', unit='angstrom')

Prints the XYZ coordinates to a specified file.

Parameters

• coords (collections.OrderedDict) – 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.

• xyz_file (str) – File path to the output .xyz file

• comment (str) – Comment to include in line 2 of xyz file

Returns

Return type

None