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