Changes to the CCP1GUI
This file contains a concise listing of changes
Version 0.3 - release date: 11th June 2003
- 7th june fix paste of atoms with variable references.
- 7th june add angstroms key to output zmatrix.
- Initial implementation of VTK graphics back end.
Version 0.4 - release date: 10th Feb 2003
- Reorganisation of directories.
- Significant reorganisation of calculation editor codes (tools.py etc).
- BasisManager and associated classes added.
- Introduced cut slice visualiser, grid editors, 2D window etc.
- doc/html directory added.
Version 0.5 - release date: 3rd March 2004
- Added links to idle shell and pydoc, F1 help
- Ballon help on main window
- Reorganised views menus
- new modules to figure out pathnames
- Many changes relating to use of ChemShell on windows
- Update of module documentation
- Correction to lanl2dz sample ecp basis file
Version 0.6 - release date: 19th March 2004
- Many minor enhancements and bug fixes.
- Load up GAMESS-UK internal basis set information.
- Change handling of atom selection in Z-matrix editor.
- Z-matrix editor now has a close button.
- Fix autoz anomaly for CX4 molecules.
- Z-matrix reader now works from main menu.
- Removed bulky examples (download data directory).
- Built complete Suse, RedHat and Windows downloadable distributions.
- Enabled output of DFT options from GAMESS-UK.
- Fixes to CML reader (# atoms, atom ordering).
- CML(1) and MSI output routines.
- Simple animation tool.
- Reader for Gaussian format z-matrices.
Version 0.7 - release date: 11th May 2004
- Errors when generating output files are displayed in Tk dialog boxes.
- Imporoved Geometry optimisation and DFT options for GAMESS-UK.
- Individual help files for each of the GAMESS-UK tabs.
- Calculation objects and basis managers can now be pickled.
- Removed the 'Copy Calculation' option.
- Added option to select for symmetry in a GAMESS-UK calculation.
- Added options to calculate HOMO/LUMOs 3-5 for GAMESS-UK.
- Basis manager now updates when the molecule is edited in the main window.
- Tool to calculate and display non-bonded contacts.
- Molecules can now be deleted.
- Added a 'select by bonds' option to select all of a molecular fragment.
- Delete option for both selected and unselected atoms.
- Scale and tolerance for bonds and non-bonded contacts can be set
in options panel now.
- Implemented basic restart functionality for GAMESS-UK calculations.
- sv 6-31G, cc-pvdz, cc-pvtz, cc-pvqz and cc-pv5z basis sets added
- Hybridise tool now made more reliable.
- 'Write Input' method added for Mopac calculations.
- Right-clicking in the Grid Editor now brings up a menu to output
different formats of the grids.
- Enabled error trapping of stderr for some calculations so that the
errors can be reported in dialog widgets.
Version 0.8 - release date: 18th June 2004
- Added the option to edit a grid that has been read in.
- Added menu option to get bond length and angle listing
- Save as now supports .res format.
- Load from file can now load GAMESS-UK output format.
- Improved handling of GAMESS-UK restarts (including a better choice for
- Molecular editing now includes addition of fragments (a selection of R groups
and pi-bound ligands is added)
Return to the CCP1GUI homepage