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As the code is currently developmental there are many
deficiencies, and situations where the expected does not
happen, or things that don't work. There is also a TODO
file in the distribution with more pending developments.
Limitations
These are unlikely to be lifted in the near future.
- There is no undo facility.
- As the data held in the GUI is manipulated in python (an interpreted language) the code is too slow to be useful very large molecules. Depending
on memory and CPU available, 1000 atoms should be OK. 10,000 will
probably be painful.
Real Bugs
Main window
- When zoomed right in to the image picking stops working.
- Operations which delete/move atoms can leave stray yellow dots
(selection indication)
- You must close the GUI either with File->Close or the [x]
box at the top right of the window, not Close on the window menu or Alt-F3.
MS Windows version only
- The Idle Shell window is not compatible with the threaded
execution of codes such as GAMESS-UK.
Unix/Lunix version only
- The Kill button on the job manager does not do anything,
you will need to use the unix kill command.
Z-Matrix editor
- The AutoZ feature in the Zmatrix editor fails if the molecule is
not connected by bonds into a single molecule (now properly trapped)
- Autoz fails when there are 180 degree angles in the system
- Sometimes the selection is lost unexpectedly. Check it is correct
before issuing a command (now only affects variable edits)
- Sometimes the selection box needs scrolling to get back to the
atom of interest.
GAMESS-UK interface
- Save calculations can be restored but at present they won't run
(they need linking into a job manager).
- Trapping of GAMESS-UK failures is inadequate, you may need to
check the output file to see what happened.
- If a molecule is placed in a grid before a calculation is undertaken
and the use symmetry box is checked on the Molecule Tab
of the GAMESS-UK interface, when the results of the calculation are
returned the grid and the molecule will have slipped out of alignment.
Mopac Interface
- Internal coordinates are not fed to MOPAC yet
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