iodata.formats.gamess module¶

GAMESS punch file format.

load_one(lit)[source]¶

Load a single frame from a PUNCH 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: title, energy, grot, atgradient, athessian, atmasses, atnums, atcoords.
Return type: data

Notes