The problem of interoperability: A common data format for quantum chemistry codes

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

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

A common format for quantum chemistry (QC), enhancing code interoperability and communication between different programs, has been designed and implemented. An XML-based format, QC-ML, is presented for representing quantities such as geometry, basis set, and so on, while an HDF5-based format is presented for the storage of large binary data files. Some preliminary applications that use the format have been implemented and are also described. 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)2082-2091
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number11
DOIs
Publication statusPublished - Sep 1 2007

Keywords

  • HDF5
  • Interoperability
  • Quantum chemistry
  • XML

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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    Angeli, C., Bendazzoli, G. L., Borini, S., Cimiraglia, R., Emerson, A., Evangelisti, S., Maynau, D., Monari, A., Rossi, E., Sanchez-Marin, J., Szalay, P. G., & Tajti, A. (2007). The problem of interoperability: A common data format for quantum chemistry codes. International Journal of Quantum Chemistry, 107(11), 2082-2091. https://doi.org/10.1002/qua.21387