Re: [cclib-devel] XML output of comp chem programs

[peter murray-r. <pm...@ca...>]

At 10:07 14/02/2007, Noel O'Boyle wrote:
>Hello Peter,
>
>I was wondering do you have any names/contacts who could fill me in on
>the current state of interoperable XML output for computational
>chemistry packages. According to google, there have been some meetings
>regarding this, but this is nothing concrete on the web.

The major efforts in this area come from:
- eMinerals - a uk-based eScience group with some other connections. 
This includes programs such as GULP, SIESTA, CASTEP, METADISE, 
DL_POLY, and some others
- COST D37. A Euro project at an early stage. We are starting to 
address aspects of interoperability in mainly atomic codes such as 
VAMP, DALTON, etc.
- MOPAC, GAMESS-US. I am doing this in conjunction with the authors
- CECAM2006 - this covers ABINIT, MOLPRO, GAMESS-UK, etc.

The key approach is via libraries. Toby White has developed FoX for 
FORTRAN - I have copied him.

In general a code requires a dictionary. The creation of a stub 
dictionary and CMLised code is of the order of 2-4 weeks depending on 
the level of rigour and comprehensiveness. (There are some outputs 
which never need to be marked up)

>There has been some talk among the cclib developers regarding this,
>but I'm not keen on doing it if there isn't an agreed standard. It
>doesn't have to be a complete spec from our point of view, but just
>enough to cover information that is commonly read into visualisation
>programs, for example.

Java programs can use JUMBO. C++ is not formally supported, nor is 
Python. It shouldn't be too difficult to extract those from (say) 
OpenBabel and other sources if you only want a library.

What programs do you wish to do and what does it entail?

P.



>Regards,
>   Noel

Peter Murray-Rust
Unilever Centre for Molecular Sciences Informatics
University of Cambridge,
Lensfield Road,  Cambridge CB2 1EW, UK
+44-1223-763069