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".

Keywords

InteroperabilityFortranComputer scienceInterface (matter)Code (set theory)Programming languageComputational scienceDatabaseParallel computingOperating system

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Publication Info

Year
2007
Type
article
Volume
47
Issue
3
Pages
1271-1277
Citations
32
Access
Closed

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Cite This

Stefano Borini, Antonio Monari, E. Rossi et al. (2007). FORTRAN Interface for Code Interoperability in Quantum Chemistry:  The Q5Cost Library. Journal of Chemical Information and Modeling , 47 (3) , 1271-1277. https://doi.org/10.1021/ci7000567

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DOI
10.1021/ci7000567