title: Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model.
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.
authors.affiliation: SuperComputing Applications and Innovation Department, CINECA, via Magnanelli, 6/3, Casalecchio di Reno/Bologna, I-40033, Italy.
authors.forename: Elda
authors.initials: E
authors.lastname: Rossi
authors.forename: Stefano
authors.initials: S
authors.lastname: Evangelisti
authors.forename: Antonio
authors.initials: A
authors.lastname: Laganà
authors.forename: Antonio
authors.initials: A
authors.lastname: Monari
authors.forename: Sergio
authors.initials: S
authors.lastname: Rampino
authors.forename: Marco
authors.initials: M
authors.lastname: Verdicchio
authors.forename: Kim K
authors.initials: KK
authors.lastname: Baldridge
authors.forename: Gian Luigi
authors.initials: GL
authors.lastname: Bendazzoli
authors.forename: Stefano
authors.initials: S
authors.lastname: Borini
authors.forename: Renzo
authors.initials: R
authors.lastname: Cimiraglia
authors.forename: Celestino
authors.initials: C
authors.lastname: Angeli
authors.forename: Peter
authors.initials: P
authors.lastname: Kallay
authors.forename: Hans P
authors.initials: HP
authors.lastname: Lüthi
authors.forename: Kenneth
authors.initials: K
authors.lastname: Ruud
authors.forename: José
authors.initials: J
authors.lastname: Sanchez-Marin
authors.forename: Anthony
authors.initials: A
authors.lastname: Scemama
authors.forename: Peter G
authors.initials: PG
authors.lastname: Szalay
authors.forename: Attila
authors.initials: A
authors.lastname: Tajti
keywords: data formats; grid computing; program interoperability; quantum chemistry; quantum dynamics