FORTRAN interface for code interoperability in quantum chemistry: The Q5Cost library

S. Borini, A. Monari, E. Rossi, A. Tajti, C. Angeli, G. L. Bendazzoli, R. Cimiraglia, A. Emerson, S. Evangelisti, D. Maynau, J. Sanchez-Marin, P. G. Szalay

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

Ab initio quantum-chemistry programs produce and use large amounts of data, which are usually stored on disk in the form of binary files. A FORTRAN library, named Q5Cost, has been designed and implemented in order to allow the storage of these data sets in a special data format built with the HDF5 technology. This data format allows the data to be represented as tree structures and is portable between different platforms and operating systems, making code interoperability and communication much easier. The libraries have been used to build many interfaces among different quantum chemistry codes, and the first scientific applications have been realized. This activity was carried out within the COST in Chemistry D23 project "MetaChem", in the Working Group "A meta-laboratory for code integration in ab initio methods".

Original languageEnglish
Pages (from-to)1271-1277
Number of pages7
JournalJournal of Chemical Information and Modeling
Volume47
Issue number3
DOIs
Publication statusPublished - May 2007

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Quantum chemistry
Interoperability
chemistry
Communication
working group
communication

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Theory and Mathematics
  • Computer Science Applications
  • Information Systems

Cite this

FORTRAN interface for code interoperability in quantum chemistry : The Q5Cost library. / Borini, S.; Monari, A.; Rossi, E.; Tajti, A.; Angeli, C.; Bendazzoli, G. L.; Cimiraglia, R.; Emerson, A.; Evangelisti, S.; Maynau, D.; Sanchez-Marin, J.; Szalay, P. G.

In: Journal of Chemical Information and Modeling, Vol. 47, No. 3, 05.2007, p. 1271-1277.

Research output: Contribution to journalArticle

Borini, S, Monari, A, Rossi, E, Tajti, A, Angeli, C, Bendazzoli, GL, Cimiraglia, R, Emerson, A, Evangelisti, S, Maynau, D, Sanchez-Marin, J & Szalay, PG 2007, 'FORTRAN interface for code interoperability in quantum chemistry: The Q5Cost library', Journal of Chemical Information and Modeling, vol. 47, no. 3, pp. 1271-1277. https://doi.org/10.1021/ci7000567
Borini, S. ; Monari, A. ; Rossi, E. ; Tajti, A. ; Angeli, C. ; Bendazzoli, G. L. ; Cimiraglia, R. ; Emerson, A. ; Evangelisti, S. ; Maynau, D. ; Sanchez-Marin, J. ; Szalay, P. G. / FORTRAN interface for code interoperability in quantum chemistry : The Q5Cost library. In: Journal of Chemical Information and Modeling. 2007 ; Vol. 47, No. 3. pp. 1271-1277.
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