Changes to the CCP1GUI

This file contains a concise listing of changes

Version 0.01

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 for GAMESS-UK.
• 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 directory defaults)
• Molecular editing now includes addition of fragments (a selection of R groups and pi-bound ligands is added)

Return to the CCP1GUI homepage