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The problem of interoperability: A common data format for quantum chemistry codes
Author(s) -
Angeli C.,
Bendazzoli G. L.,
Borini S.,
Cimiraglia R.,
Emerson A.,
Evangelisti S.,
Maynau D.,
Monari A.,
Rossi E.,
SanchezMarin J.,
Szalay P. G.,
Tajti A.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21387
Subject(s) - interoperability , computer science , file format , quantum chemistry , xml , set (abstract data type) , ab initio , code (set theory) , computational science , database , theoretical computer science , chemistry , programming language , information retrieval , world wide web , molecule , organic chemistry , supramolecular chemistry
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