iodata.formats.gamess module

GAMESS punch file format.

load_one(lit)

Load a single frame from a PUNCH file.

Parameters:

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

Return type:

dict[str]

Returns:

result (dict) – A dictionary with IOData attributes. The following attributes are guaranteed to be loaded: title, energy, grot, atgradient, athessian, atmasses, atnums, atcoords.

Notes