论文信息 - CML tools and information flow in atomic scale simulations

CML tools and information flow in atomic scale simulations

High-throughput computation of molecules and crystals is supported through an XML infrastructure based on Chemical Markup Language (CML). Tools have been developed for the automatic creation of job input and the extraction of structured XML information from the output. The approach is generic and supports several languages (Java, C++, Python, FORTRAN) so that “black-box” modules can be created.

[1] Wolfgang Emmerich,et al. Workflow issues in atomistic simulations , 2005 .

[2] Henry S. Rzepa,et al. Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM , 2001, J. Chem. Inf. Comput. Sci..

[3] Ian Foster,et al. The Grid 2 - Blueprint for a New Computing Infrastructure, Second Edition , 1998, The Grid 2, 2nd Edition.

[4] Rajkumar Buyya,et al. High Performance Cluster Computing: Architectures and Systems , 1999 .

[5] Simon J. Cox. Proceedings of the UK e-science All Hands Meeting , 2007 .

[6] David C. Fallside,et al. Xml schema part 0: primer , 2000 .

[7] F. Allen,et al. The crystallographic information file (CIF) : a new standard archive file for crystallography , 1991 .

[8] Arvind Malhotra,et al. Xml schema part 2: datatypes , 1999 .

[9] Henry S. Rzepa,et al. Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles , 1999, J. Chem. Inf. Comput. Sci..

[10] M. Ashburner,et al. Gene Ontology: tool for the unification of biology , 2000, Nature Genetics.

[11] Peter F. Patel-Schneider,et al. OWL Web Ontology Language XML Presentation Syntax , 2003 .