Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library
ICCSA '08 Proceeding sof the international conference on Computational Science and Its Applications, Part I
Computing molecular energy surfaces on a grid
ICCSA'06 Proceedings of the 6th international conference on Computational Science and Its Applications - Volume Part I
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This paper describes the design and implementation of a common data format within abiGrid, a grid-based project that connects different research groups of Quantum Chemists. The research activity of the partners is focused on orbital localization in a Multi-Reference context, since orbital localization is a necessary step towards the development of efficient methods for the treatment of large systems.The goal of abiGrid is to permit the use and interchange of home-made programs, while maintaining the individuality of the different codes that, as research tools, are subject to changes and evolution. Central points of the project are the design of a Common Data format and an extensive use of the Grid technology. In the present contribution the structure of the common data format is described. The format is based on XML, which has already used for chemical applications (CML). The problem of the large amount of data produced by ab-initio calculations is also addressed.