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:
result – A dictionary with IOData attributes. The following attributes are guaranteed to be loaded:
title
,energy
,grot
,atgradient
,athessian
,atmasses
,atnums
,atcoords
.- Return type:
Notes