[Fsatom] CMLComp (CML for computational chemistry)

[Peter Murray-Rust]

[This announcement is crossposted to several lists. Please do not reply to 
all, but to fsatom@tddft.org and/or myself].

A number of groups (copied) are interested in XML for computational 
chemistry, and more specifically CML (Chemical Markup Language). CML has 
been extended to support much of computational chemistry (force fields, QM 
codes, etc.) and is now available as proof-of-concept.
This extension (CMLComp) contains explicit support for basis sets, 
eigenvectors, force fields (including functional forms), parameters, 
gradients and atomTypes. As examples it can support the complete output 
from MOPAC2003 and GULP and has been run on nearly a million calculations. 
[Details of the results, which are Openly available, will be announced later].

The intention is to refine the current version of CMLComp with input from 
the extended community so that it can support "most" computational 
chemistry. This relies on communal discussion of possible specs, and 
generation of proof-of concept code. The discussion will take place on the 
FSATOM mailing lists and use their Wiki to collect input for particular 
topics. As a result we hope to release graded beta versions of CMLComp.

Among the groups which are either CML-enhanced or actively interested in 
adding CMLComp are those copied, which include:
- ABINIT
- UK eminerals program (GULP, DLPOLY, etc.)
- GROMACS
- Jmol, CDK, JChempaint, JOELib
- Openbabel

CML can make important enhancements to the interoperability of codes and 
the reuse of data from compChem calculations. If you are interested, please 
mail me or join the FSATOM list/Wiki (http://www.fsatom.org) and post there

Best

Peter Murray-Rust