This package provides a PyQt GUI frontend to CLEED, used for computing I(V) curves in low energy electron diffraction (LEED).

Installation of this package assumes that you have git and pip installed on the system PATH and a working Python 2.7x distribution with PyQt, IPython (for scripting), matplotlib (for plotting IV curves) and pymol 2 (for model visualisation).

1. Clone the git repo into your desired current working directory using the command line:

#!bash

cd /path/to/clone/repo/into
git clone https://${bitbucket_username}@bitbucket.org/cleed/cleed-gui.git

2. Change the working directory and install package:

#!bash

cd cleed-gui
python setup.py install 

This should install the necessary dependencies from PyPi (including the phaseshifts package for calculating atomic phase shifts).

.. note: Windows users can install [Python(X,Y)](Link URL) as well as [Pymol](Link URL) from binary installers.

This project has been released under the GNU Public License Version 3.0 with the aim of producing key open source tools and encouraging collaboration within LEED-IV community. If you wish to be involved, whether it be huge code contributions or filing bug reports, please email the developers using the contact information below - Thanks!

As with all scientific progress, we stand on the shoulders of giants. If this package is of use to you in publishing papers then please acknowledge the following people who have made this package a reality:

• G. Held for developing the CLEED programs.

• W. Braun for the symmetry extensions.

• Z. Zheleeva for the angle of incidence extensions.

I would also be grateful if you acknowledge this Python package (cleed-gui) as: "L.M. Deacon, private communication."

A special thanks is due for Georg Held, who allowed CLEED to be freely available under the GNU Public License and whose enlightening discussions have helped guide the development of both the core CLEED package and this GUI front end.

This package is developed/maintained in my spare time so any bug reports, patches, or other feedback are very welcome and should be sent to: liam.m.deacon@gmail.com

The project is in the early developmental stages and so anyone who wishes to get involved are most welcome (simply contact me using the email above).

1. Full implementation of GUI front end (Qt ui files are provided in the res/ directory for anyone wishing to undertake this challenge). Other frontends are welcome (Qt was used due to developer familiarity/experience). For those wishing a sneak preview, try executing cleed-gui.pyw

2. Embedding of a model visualisation tool such as jmol, gdis, Avogadro or PyMol

3. Wrapping CLEED functions with Python and call as a script (allow automation, customisation and streamlining of the LEED calculation process and data processing). Cython can be used as a bridge between the CLEED code & Python.

4. Documentation - the manual has been started, but is not complete and thus is a high priority. The current aim is to use sphinx to generate html and latex documents for semi-automated generation of both the tutorial and supporting website. If you have the cleed-gui source as well as
   sphinx and numpydoc PyPi packages then you can try making html or latex manuals using make html or make latexpdf commands from the doc/ directory.

5. Test suit to verify the package is working as expected.

• Liam Deacon - author & current maintainer