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Unauthoritative Git repo "rescued" from Sourceforge in July 2014
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alexei-matveev/ccp1gui
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###################################################################### # # # The CCP1GUI # # # # Paul Sherwood, Huub van Dam and Jens Thomas # # # # Daresbury Laboratory, 2010 # # # ###################################################################### This is the CCP1GUI: a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes. The CCP1GUI is still at the prototype stage, but is certainly usable for running and visualising simple calculations with GAMESS-UK, ChemShell, Molpro and Dalton. For more information on the CCP1GUI, please visit the GUI's homepage at: http://www.cse.clrc.ac.uk/ccg/software/ccp1gui The CCP1GUI is hosted on Sourceforge, and you can access the project's homepage on Sourceforge at: http://sourceforge.net/projects/ccp1gui/ The CCP1GUI is written in the Python programming language, and this folder contains the Python sourcecode for the CCP1GUI. If you have Python installed, the you can try running the CCP1GUI by executing the ccp1gui.py script in this directory. On windows, just double-click the file, or on unix execute the command: python ./ccp1gui.py With any luck the CCP1GUI will start, or should at least be able to tell you what libraries are missing in order for you to get it working. If you have any problems using the CCP1GUI, either send a mail to the usergroup at: https://lists.sourceforge.net/mailman/listinfo/ccp1gui-users or read the installation documentation at: http://www.cse.scitech.ac.uk/ccg/software/ccp1gui/install.shtml Customising / scripting the CCP1GUI =================================== As it is written in Python, is possible to customise the CCP1GUI to your own needs. The simplest way to do this is to place a ccp1guirc.py file in your home directory to set defaults for various variables (e.g. the background colour) or even to add functionality to the CCP1GUI. There is an example ccp1guirc.py file in the scripts directory, that you can copy to the root of your home directory (as specified by the $HOME environment variable under *nix or %USERPROFILE% under Windows) and experiment with. In addition there are several example scripts in the scripts directory that demonstrate how to use the functionality available in the CCP1GUI from the command line, which can be useful for automating tasks (e.g. running multiple calcluations for a parameter sweep). If you have any problems or queries relating to the CCP1GUI, please send an email to either of: Jens Thomas: jens.thomas@stfc.ac.uk Paul Sherwood: paul.sherwood@stfc.ac.uk We hope you enjoy using the CCP1GUI!
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Unauthoritative Git repo "rescued" from Sourceforge in July 2014
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