File	Date	Author	Commit
basis	2007-02-28	Jens Thomas	[faa4d7] File was missing a dictionary to hold the ECP's...
chempy	2007-01-10	Jens Thomas	[b51994] whrandom is deprecated so use random instead.
doc	2010-07-12	Jens Thomas	[6898ca] List of changes to release 0.8 - did this ages ...
examples	2010-06-02	Jens Thomas	[9c41f3] Small fix to the mode-visualisation stuff as na...
generic	2011-08-25	Paul Sherwood	[f4371c] deleted stray debug print
idle	2005-07-20	Jens Thomas	[968679] The way that linecache.checkcache is implemente...
interfaces	2010-07-12	Jens Thomas	[200701] tkFileDialog.askopenfilename now returns unicod...
ipython	2008-02-13	Jens Thomas	[118c6c] Files for embedding the ipython shell in the gu...
jobmanager	2010-05-10	Jens Thomas	[77a8fa] Disable the remote tests in testMe as they hang...
objects	2011-03-07	Jens Thomas	[94bf7a] fixed typo.
scripts	2007-03-22	Jens Thomas	[1758ce] Have just discovered that when a GUK opti run c...
viewer	2014-09-15	jensthomas	[981698] Fix for the bug reported by John Kendrick and A...
.NEW	2005-05-26	Jens Thomas	[3feb95] Initial revision
LICENCE	2005-05-26	Jens Thomas	[3feb95] Initial revision
README	2014-09-15	jensthomas	[4deef5] Changed my email address
__init__.py	2007-02-06	Jens Thomas	[de0fcc] The setup.py script is used by disutils and can...
ccp1gui.py	2010-07-12	Jens Thomas	[6cfc2b] Advise people to contact the user mailing list ...
changes.txt	2010-05-27	Jens Thomas	[c90954] Found that we have a changes file in the doc an...
mkapp.sh	2008-01-09	Jens Thomas	[ea0fb6] More notes on the issues around Tkinter on the ...
setup.py	2010-05-26	Jens Thomas	[548d9b] Updated release # and author email.
testall.py	2010-05-21	Jens Thomas	[5a87e8] Don't bother with the smeagol test for now-the ...

Read Me

#####################################################################################
#                                                                                   #
#                                  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@users.sourceforge.net

Paul Sherwood: paul.sherwood@stfc.ac.uk


We hope you enjoy using the CCP1GUI!