Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

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, P. Szalay, A. Tajti

Research output: Article

13 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)611-621
Number of pages11
JournalJournal of Computational Chemistry
Volume35
Issue number8
DOIs
Publication statusPublished - márc. 30 2014

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Codes (standards)
Quantum Chemistry
Quantum chemistry
Quantum Dynamics
Interoperability
Data Model
Data structures
Electronic data interchange
Distributed computer systems
Data transfer
Computer program listings
Computational Science
Wrapper
Computational Grid
Data Exchange
Data Transfer
Grid Computing
Distributed Computing
Large Data Sets
Infrastructure

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Code interoperability and standard data formats in quantum chemistry and quantum dynamics : The Q5/D5Cost data model. / Rossi, Elda; Evangelisti, Stefano; Laganà, Antonio; Monari, Antonio; Rampino, Sergio; Verdicchio, Marco; Baldridge, Kim K.; Bendazzoli, Gian Luigi; Borini, Stefano; Cimiraglia, Renzo; Angeli, Celestino; Kallay, Peter; Lüthi, Hans P.; Ruud, Kenneth; Sanchez-Marin, José; Scemama, Anthony; Szalay, P.; Tajti, A.

In: Journal of Computational Chemistry, Vol. 35, No. 8, 30.03.2014, p. 611-621.

Research output: Article

Rossi, E, Evangelisti, S, Laganà, A, Monari, A, Rampino, S, Verdicchio, M, Baldridge, KK, Bendazzoli, GL, Borini, S, Cimiraglia, R, Angeli, C, Kallay, P, Lüthi, HP, Ruud, K, Sanchez-Marin, J, Scemama, A, Szalay, P & Tajti, A 2014, 'Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model', Journal of Computational Chemistry, vol. 35, no. 8, pp. 611-621. https://doi.org/10.1002/jcc.23492
Rossi, Elda ; Evangelisti, Stefano ; Laganà, Antonio ; Monari, Antonio ; Rampino, Sergio ; Verdicchio, Marco ; Baldridge, Kim K. ; Bendazzoli, Gian Luigi ; Borini, Stefano ; Cimiraglia, Renzo ; Angeli, Celestino ; Kallay, Peter ; Lüthi, Hans P. ; Ruud, Kenneth ; Sanchez-Marin, José ; Scemama, Anthony ; Szalay, P. ; Tajti, A. / Code interoperability and standard data formats in quantum chemistry and quantum dynamics : The Q5/D5Cost data model. In: Journal of Computational Chemistry. 2014 ; Vol. 35, No. 8. pp. 611-621.
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