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OS: Linux

License: Freeware, GPL

The CCP1GUI project has arisen as a result of demand within the UK academic community (principally through CCP1) for a free, extensible Graphical User Interface (GUI) for community codes, particularly for teaching purposes. There is also a long-standing requirement for a graphical interface for the GAMESS-UK quantum chemistry programme, which we plan to satisfy using the CCP1 developments.

The GUI has been built around the Python open-source programming language and the VTK visualisation toolkit, both of which have been ported to all the major operating system platforms. The GUI is therefore capable of running on all of these systems. Distributions of the GUI have already been successfully tested on Windows, and Suse and Redhat Linux distributions, and packages for these distributions are freely available from our ftp site.

The CCP1GUI has been released under the GNU GPL licence and is freely available to download. Downloads are available from the CCP1GUI pages on sourceforge or from the ftp site of the Computational Chemistry Group at STFC Daresbury Laboratory.

The design of the GUI makes the most of Python's high degree of object-orientation, including advanced features such as multiple inheritance. The strong reliance on object orientation means that it is quick and easy to create interfaces to new computational chemistry codes as the need arises. The GUI already has a highly-featured interface for the GAMESS-UK program, and there are working interfaces for Dalton, Molpro, ChemShell and MOPAC.