iodata.formats.orcalog module¶

Orca output file format.

load_one(lit)[source]¶

Load a single frame from a Orca output file.

Parameters:: lit (LineIterator) – The line iterator to read the data from.
Return type:: dict
Returns:: result (dict) – A dictionary with IOData attributes. The following attributes are guaranteed to be loaded: atcoords, atnums, energy, moments, extra.

Notes