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RESEARCH PRODUCT
The problem of interoperability: A common data format for quantum chemistry codes
Andrew EmersonAntonio MonariAttila TajtiPéter G. SzalayCelestino AngeliStefano EvangelistiRenzo CimiragliaJosé Sánchez-marínStefano BoriniStefano BoriniGian Luigi BendazzoliElda RossiDaniel Maynausubject
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; fortrancomputerXMLfortrandescription
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
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-05-01 |