iodata.formats.molden module

Molden file format.

Many QC codes can write out Molden files, e.g. Molpro, Orca, PSI4, Molden, Turbomole. Keep in mind that several of these write incorrect versions of the file format, but these errors are corrected when loading them with IOData.

dump_one(f, data)

Dump a single frame into a Molden file.

Parameters

• f (Textio) – A writeable file object.

• data (IOData) – An IOData instance which must have the following attributes initialized: atcoords, atnums, mo, obasis. If the following attributes are present, they are also dumped into the file: atcorenums, title.

Notes

None

load_one(lit)

Load a single frame from a Molden file.

Parameters

lit (LineIterator) – The line iterator to read the data from.

Returns

A dictionary with IOData attributes. The following attributes are guaranteed to be loaded: atcoords, atnums, atcorenums, mo, obasis. The following may be loaded if present in the file: title.

Return type

data

Notes