Abstract
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.
Chapter PDF
Similar content being viewed by others
References
S. Goedecker, Rev. Mod. Phys., 71 (1999) 1085
N. Guihéry, J.-P. Malrieu, S. Evangelisti, and D. Maynau, Chem. Phys. Lett. 349 (2001) 555
D. Maynau, S. Evangelisti, N. Guihéry, C.J. Calzado and J.-P. Malrieu, J. Chem. Phys. 116 (2002) 10060
C. Angeli, S. Evangelisti, R. Cimiraglia and D. Maynau, J. Chem. Phys. 117 (2002) 10525
C. Angeli, C.J. Calzado, R. Cimiraglia, S. Evangelisti, N. Guiéhry, J.-P. Malrieu, and D. Maynau, J. Comp. Meth. Sci. and Engen. 3 (2002) 1.
C.J. Calzado, S. Evangelisti, D. Maynau, J. Mol. Struct. (THEOCHEM), in press.
C. Angeli, C.J. Calzado, R. Cimiraglia, S. Evangelisti, N. Guihéry, T. Leininger, J.-P. Malrieu, D. Maynau, J.V. Pitarch, and M. Sparta, Mol. Phys. in press.
C. Angeli, C.J. Calzado, R. Cimiraglia, S. Evangelisti, and D. Maynau, Mol. Phys. in press.
http://cost.cordis.lu/src/extranet/publish/D23WGP/d23-0006-01.htm
see for example http://www.w3.org/XML
Murray-Rust, Henry S. Rzepa and Michael Wright, New J. Chem., 2001, 618–634. (http://www.xml-cml.org/
See, for example, the CPAN archive, http://www.cpan.org
http://www.itc.univie.ac.at/~hans/Columbus/columbus.html; H. Lischka, R. Shepard, R. M. Pitzer, I. Shavitt, M. Dallos, Th. Müller, P. G. Szalay, M. Seth, G. S. Kedziora, S. Yabushita and Z. Zhang, Phys. Chem. Chem. Phys. 3 (2001) 664.
N.Ben Amor, D. Maynau Chem. Phys. Lett. 286 (1998) 211.
V. Vallet, L. Maron, C. Teichteil et J.P. Flament, J. Chem. Phys. 113 (2000) 1391.
C. Angeli, R. Cimiraglia, S. Evangelisti, T, Leininger, J.-P. Malrieu, J.Chem. Phys. 114 (2001) 10252.
G.L. Bendazzoli, S. Evangelisti, J.Chem. Phys. 98 (1993) 31.
J. Pitarch-Ruiz, J. Sánchez-Marín, D. Maynalu. J. Chem. Phys. 112 (2000) 1655.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2003 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Rossi, E., Emerson, A., Evangelisti, S. (2003). Common Data Format for Program Sharing and Integration. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Gorbachev, Y.E., Dongarra, J.J., Zomaya, A.Y. (eds) Computational Science — ICCS 2003. ICCS 2003. Lecture Notes in Computer Science, vol 2658. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-44862-4_34
Download citation
DOI: https://doi.org/10.1007/3-540-44862-4_34
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-40195-7
Online ISBN: 978-3-540-44862-4
eBook Packages: Springer Book Archive