0000000000001546

AUTHOR

Stefano Borini

showing 2 related works from this author

Code Interoperability and Standard Data Formats in Quantum Chemistry and Quantum Dynamics: The Q5/Q5cost Data Model

2014

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) …

Theoretical computer scienceGrid ComputingComputer scienceDistributed computingInteroperability010402 general chemistrycomputer.software_genre01 natural sciencesData typegrid computingData modelingquantum chemistryquantum dynamicQuantum DynamicsCode interoperability0103 physical sciencesprogram interoperabilityCommon Data FormatComputingMilieux_MISCELLANEOUSdata format010304 chemical physicsChemistry (all)General ChemistryQuantum ChemistryGridData Format0104 chemical sciences[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryComputational MathematicsGrid computingData modelProof of conceptcomputerCode interoperability; Quantum Chemistry; Quantum Dynamics; Data Format; Grid ComputingJ. Comput. Chem.
researchProduct

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

2007

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.” © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007

Computer sciencecomputer.internet_protocolInteroperabilityEfficient XML InterchangeHierarchical Data Format010402 general chemistrycomputer.software_genre01 natural sciencesinterfaces0103 physical sciencesCode interoperabilityCode (cryptography)Physical and Theoretical ChemistryCommon Data FormatComputingMilieux_MISCELLANEOUS010304 chemical physicsProgramming languagecomputer.file_formatCondensed Matter Physicscomputational chemistryAtomic and Molecular Physics and Optics0104 chemical sciencesXML frameworkBinary dataCode interoperability; interfaces; computational chemistry; fortrancomputerXMLfortran
researchProduct