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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

For more information about the work of the Computational Chemistry Group please contact Paul Sherwood p.sherwood@dl.ac.uk or Bill Smith w.smith@dl.ac.uk
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