iodata.formats.orcalog module

Orca output file format.

load_one(lit)

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.