chemcoord.xyz_functions.to_molden

chemcoord.xyz_functions.to_molden(cartesian_list, buf=None, sort_index=True, overwrite=True, float_format=<built-in method format of str object>)

Write a list of Cartesians into a molden file.

Note

Since it permamently writes a file, this function is strictly speaking not sideeffect free. The list to be written is of course not changed.

Parameters:

• cartesian_list (list) –
• buf (str) – StringIO-like, optional buffer to write to
• sort_index (bool) – If sort_index is true, the Cartesian is sorted by the index before writing.
• overwrite (bool) – May overwrite existing files.
• float_format (one-parameter function) – Formatter function to apply to column’s elements if they are floats. The result of this function must be a unicode string.

Returns:

string (or unicode, depending on data and options)

Return type:

formatted