computing schools at IUCr 2005

["Simon Parsons" <simon.parsons@ed.ac.uk>]

Dear All - please see below some ideas which came up during a meeting 
between Ton Spek, David Watkin & I recently.  All best wishes, Simon


			Florence Computing School
			-------------------------


Notes taken during a meeting between Ton Spek, David Watkin
and Simon Parsons at York.

1. The emphasis of the School should be crystallographic program
development.  The sessions could easily turn into software demos, and we
should avoid this.

2. One popular model is for two parallel sessions plus plenaries.
One set of sessions will treat macromolecular computing, the other
small molecule (non-macro) crystallography.  
Eleanor Dodson is (could be?) interested in organising the 
former [Did you hear about her FRS by the way?].

3. We could aim for 4-5 lectures per day, and this would leave
also plenty of time for workshops.  Try to get plenty of younger speakers.
Here are some names that came up: Rob Hooft, Ralf G-K, Richard Cooper. 
[I'd like to put a vote in for James Chisholm from the CCDC - he's been 
writing a 
new search program for ConQuest, I saw him speak a few weeks ago - very 
clever & 
good].  Also Bob Blessing and Dale Tonrid.

4. Organising computers for participants should not be necessary, and they 
should bring their own lap-tops.  This means that people can use the 
compilers etc that they are used to, and there won't be an issue with
Linux or Windows.

5. (4) will mean that participants will need to load certain common (free)
pieces of software before coming. E.g. a GNU Fortran compiler, Java.
But we need a list & a website with download sites.

6. What to do in the workshops? A series of projects for people to work on
may be an idea in addition to specific exercises relating to sessions.

7. Topics that we might cover either in lectures or workshops (in no particular
order & in addition to some mentioned in other emails):
- Principles of program design;
- Python, Java. [These are more ameanable to short programming workshops
   than Fortran or C++].
- Crystallographic Toolbox
- Numerical Receipes 
- Data Structures.
- Handling relationships [? more detail here?? I didn't write any down]
- Image processing
- Internal organisation of some software packages - case studies.
- Structure query languages.
- Comparing crystal structures.

8. The number of participants should be around 70. The target audience would
consist of people who develop software, including graduate students, post-
docs
and other academics.



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Simon Parsons
School of Chemistry
The University of Edinburgh
King's Buildings 
West Mains Road
Edinburgh, Scotland
EH9 3JJ
0131 650 5804
Group web site: http://www.crystal.chem.ed.ac.uk
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