Borini S, Monari A, Rossi E, Tajti A, Angeli C, Bendazzoli G L, Cimiraglia R, Emerson A, Evangelisti S, Maynau D, Sanchez-Marin J, Szalay P G
Dipartimento di Chimica, Università di Ferrara, V. Borsari 46, I-44100 Ferrara, Italy.
J Chem Inf Model. 2007 May-Jun;47(3):1271-7. doi: 10.1021/ci7000567. Epub 2007 May 11.
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".
从头算量子化学程序会生成并使用大量数据，这些数据通常以二进制文件的形式存储在磁盘上。为了能够将这些数据集存储为采用HDF5技术构建的特殊数据格式，已经设计并实现了一个名为Q5Cost的FORTRAN库。这种数据格式允许将数据表示为树形结构，并且在不同平台和操作系统之间具有可移植性，从而使代码的互操作性和通信变得更加容易。这些库已被用于在不同的量子化学代码之间构建许多接口，并且已经实现了首批科学应用。这项活动是在化学领域的COST D23项目“MetaChem”的“从头算方法代码集成元实验室”工作组中开展的。
