Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model |
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| Authors: | Elda Rossi Stefano Evangelisti Antonio Laganà Antonio Monari Sergio Rampino Marco Verdicchio Kim K. Baldridge Gian Luigi Bendazzoli Stefano Borini Renzo Cimiraglia Celestino Angeli Peter Kallay Hans P. Lüthi Kenneth Ruud José Sanchez‐Marin Anthony Scemama Peter G. Szalay Attila Tajti |
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| Affiliation: | 1. SuperComputing Applications and Innovation Department, CINECA, Italy;2. Laboratoire de Physique Quantique, UMR 5626, Université de Toulouse et CNRS 118, Route de Narbonne, Toulouse Cedex, France;3. Department of Chemistry, University of Perugia, Perugia, Italy;4. Université de Lorraine et CNRS, Boulevard des Aguilettes, Vandoeuvre‐lès‐Nancy, Cedex, France and CNRS, Théorie‐Modélisation‐Simulation SRSMC, Boulevard des Aiguillettes, Vandoeuvre‐lés‐Nancy CEDEX, F‐54506, France;5. CNRS‐Laboratoire Reactions et Génie des Procédés (LRGP), ENSIC, 1, rue Grandville, Nancy Cedex, France;6. Organic Chemistry Institute, University of Zürich, Zürich, Switzerland;7. Dipartimento di Chimica Industriale “Toso Montanari,”, Università di Bologna, Bologna, Italy;8. QuantumWise A/S, Copenhagen, Denmark;9. Dipartimento di Chimica, Università di Ferrara, Ferrara, Italy;10. Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, Budapest, Hungary;11. Department of Chemistry and Applied Biosciences, ETH Zürich, Zürich, Switzerland;12. Department of Chemistry, CTCC, University of Troms?, Troms?, Norway;13. Instituto de Ciencia Molecular, Universitat de Valencia, Edificio de Institutos, Valencia, Spain;14. Institute of Chemistry, E?tv?s Loránd University, Budapest, Hungary |
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| Abstract: | Code interoperability and the search for domain‐specific standard data formats represent critical issues in many areas of computational science. The advent of novel computing infrastructures such as computational grids and clouds make these issues even more urgent. The design and implementation of a common data format for quantum chemistry (QC) and quantum dynamics (QD) computer programs is discussed with reference to the research performed in the course of two Collaboration in Science and Technology Actions. The specific data models adopted, Q5Cost and D5Cost, are shown to work for a number of interoperating codes, regardless of the type and amount of information (small or large datasets) to be exchanged. The codes are either interfaced directly, or transfer data by means of wrappers; both types of data exchange are supported by the Q5/D5Cost library. Further, the exchange of data between QC and QD codes is addressed. As a proof of concept, the H + H2 reaction is discussed. The proposed scheme is shown to provide an excellent basis for cooperative code development, even across domain boundaries. Moreover, the scheme presented is found to be useful also as a production tool in the grid distributed computing environment. © 2013 Wiley Periodicals, Inc. |
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| Keywords: | program interoperability data formats quantum chemistry quantum dynamics grid computing |
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