######################################################################
#                                                                    #
#                          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!