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The CCP1 Graphical User Interface

All of the packages needed to get the CCP1GUI running are freely available on the web as open source software. The main packages often come pre-installed on most modern operating systems or are available via their package managment system. The main packages required by the CCP1GUI are:

In addition, the CCP1GUI relies on a number of packages that are not standard and so are unlikely to be installed on your computer unless you put them there. The only required package is:

With Python, Tkinter and VTK installed, the CCP1GUI will run on your system, although additional functionality can be accessed by installing the following packages:

NB: The CCP1GUI also uses Python Megawidgets ( aka Pmw ), but we normally package this up so you will only need this if running from a CVS checkout.

If you don't do documentation, then you can always download the latest version of the CCP1GUI from sourceforge. Unzip the zip/tar.gz file and run the ccp1gui.py file in the main directory. The CCP1GUI will try to work out what is missing and tell you what you need to install.

Depending on what system you are running, we may have pre-packaged software bundles for your system that will work once you have the base packages installed. The table below provides links to bundles if they are available and installation documentation for the base packages. Links are also provided to documentation on how to install additional packages if a bundle is not available.


y
Operating SystemArchitectureBundleInstallation Instructions
Base PackagesVTKNumericScientificPmw
Windows (XP,2000,NT) Pentium Base VTK Numeric Scientific Pmw
Mac OSX 10.6 (Snow Leopard) PowerPC/i386/x86_64 y Base VTK Numeric Scientific Pmw
Mac OSX 10.5 (Leopard) Intel/PowerPC y Base VTK Numeric Scientific Pmw
Aix Power5 y Base VTK Numeric Scientific Pmw
Tru 64 Alpha EV6 y Base VTK Numeric Scientific Pmw
Solaris Ultrasparc 3 y Base VTK Numeric Scientific Pmw
Linux: Debian/Ubuntu x86, x86_64 n Base VTK Numeric Scientific Pmw
Linux: Suse x86, x86_64 n Base VTK Numeric Scientific Pmw
Linux: Redhat x86 y Base VTK Numeric Scientific Pmw
Linux: CentOS x86_64 y Base VTK Numeric Scientific Pmw

If you have installed all of the packages, then click here for instructions on how to run the ccp1gui directly, otherwise read on for instructions on how to get/use one of the software bundles.

Using the software bundle

To get the archive file containing the CCP1GUI and all of the packages it depends on, either follow the links in the bundle column of the above table, or go the to ccp1gui ftp site. You should be able to do this by just opening the url with your browser.

The packages in the ccp1gui directory are organised according to Operating System (OS), OS version and processor-type ( if applicable ). The individual packages are named according to their directory, together with the name ccp1gui_bundle and the suffix .tar.gz for Unix or .zip for windows. For example, if you are running Redhat Linux 9.0 on an i586 ( i.e. pentium-type ) processor, you would download the file:

/qcg/ccp1gui/redhat/9.0/i586/redhat-9.0-i586-ccp1gui_bundle.tar.gz

If you are running Windows XP ( which will be running on a Pentium processor ), the file would be:

/qcg/ccp1gui/windows/xp/windows-xp-ccp1gui_bundle.zip

Once you have downloaded the file, you will need to unpack it. To do this on unix systems, use the tar and gzip utilties ( see the Linux Help section for instructions on how to do this ) or use the Winzip (or euqivalent) utility on Windows.

The file will unpack to give a folder called ccp1gui_bundle, which has the following structure (files/folders in red are not present in all bundles):


                  |--data/
ccp1gui_bundle/---|--ccp1gui.sh ( or ccp1gui.bat )
                  |--setpaths.sh
                  |--Numeric/
		  |--Numeric.pth
		  |--Scientific/
		  |--Pmw/
		  |--vtk/
		  |
		  |           |-- basis/
		  |           |-- ccp1gui.py
		  |--ccp1gui/-|-- chempy/
		              |-- CVS/
			      |-- doc/------|--html/
			      |-- examples/
			      |-- generic/
			      |-- idle/
			      |-- interfaces/
			      |-- jobmanager/
			      |-- LICENCE
			      |-- objects
			      |-- scripts
			      |-- viewer

The script ccp1gui.sh on Unix/Linux/MacOSX systems and ccp1gui.bat on Windows systems in the ccp1gui_bundle directory should be used to start the CCP1GUI.

NB: Mac OSX users might need to run the script setpaths.sh, which may be included in the bundle before trying to run the CCP1GUI, as otherwise the paths to the VTK libraries are likely to be wrong.

On Unix and Linux systems, make sure the script is executable with the command:

chmod +x ccp1gui.sh

and then run it with the command:

./ccp1gui.sh

On Windows, just double-click on the ccp1gui.bat file. If nothing - or very little - appears to happen, please see if a file called ccp1gui.log has been created in the same directory as the ccp1gui.bat file and open this file with notepad, as this will contain any error messages.

For instructions on how to upgrade the ccp1gui to take advantage of any new features or bugfixes, see here.

Running the ccp1gui directly

The latest ccp1gui source code is available as a tarred an gzipped archive from the sourceforge site or the ccp1gui ftp site.

Once you have downloaded the source code, you will need to unpack it. To do this on unix systems, use the tar and gzip utilties ( see the Linux Help section for instructions on how to do this ) or use the Winzip (or euqivalent) utility on Windows.

The archive will unpack to create a folder called ccp1gui with the following directory structure:

         |-- basis/
         |-- ccp1gui.py
ccp1gui/-|-- chempy/
         |-- CVS/
	 |-- doc/------|--html/
	 |-- examples/
	 |-- generic/
	 |-- idle/
	 |-- interfaces/
	 |-- jobmanager/
	 |-- LICENCE
	 |-- objects/
	 |-- scripts/
	 |-- viewer/

The ccp1gui itself is just python code, so can be invoked from the command-line, by running the ccp1gui.py script - either by itself or with python, as in:

python ccp1gui.py

Upgrading

If you would like to upgrade your version of the CCP1GUI ( if you hear of any new bug fixes or additional features you would like to take advantage of ), you will need to download a new ccp1gui directory to replace your current version.

The latest version of this directory is available for download from sourceforge or as the file ccp1gui-latest.tar.gz on our ftp site.

Remove (or rename) the old ccp1gui directory, download the new file into your ccp1gui_bundle directory (if you are using one) and unpack it so that the new directory ccp1gui replaces the old one. You can then run the ccp1gui.sh or ccp1gui.bat script as before.

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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