iodata.formats.qchemlog module¶
Q-Chem Log file format.
This module will load Q-Chem log file into IODATA.
-
load_one
(lit)[source]¶ Load a single frame from a qchemlog 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:
atcoords
,atmasses
,atnums
,energy
,g_rot
,mo
,lot
,obasis_name
,run_type
,extra
. The following may be loaded if present in the file:athessian
.- Return type
data
Notes