At 11:32 26/01/2003 +0100, Fabian Dortu wrote:
Hi,This is great - if any ABINIT readers are present please forward this if appropriate.
my cable internet connection at my new place has been installed last week. So, I should be more present in the future and will begin to document crystal stuff.
The new ABINIT release is now able to output CML files, hence my new interest in the CML reader.
Fabian
CML V2.0 has now been submitted and will be published in JCICS. Henry and I are preparing the final schema version provisionally V2.1 We now routinely validate code against CML2 using Xerces and other tools. Egon showed me a sample - it is very pleasing to see the symmetry operations managed by ABINIT. I would be interested in a sample of the output.
CML2 is being expanded to cover computational chemistry (CMLComp) and this will cover many aspects of CompChem. Egon and I talked this morning and we explored how CML can handle:
- vibrations
- dynamics
- reaction animation
I think it is relatively straightforward so if anyone is working in these areas I will post the model we are using.
We are creating a complete DOM-J and complete XSLT for CML and should therefore have tools which can be used in these sort of cases. For example you can build a DOM programmatically using Java and output as XML without having to worry about whether it's valid.
Best
P.
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