iodata.formats.molekel module

Molekel file format.

This format is used by two programs: Molekel and Orca.

dump_one(f, data)

Dump a single frame into a Molekel 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: atcharges.

Notes

None

load_one(lit)

Load a single frame from a Molekel 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, mo, obasis. The following may be loaded if present in the file: atcharges.

Return type

data

Notes