CML tools and information flow in atomic scale simulations
- 1 April 2005
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 31 (5) , 315-322
- https://doi.org/10.1080/08927020500065850
Abstract
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.Keywords
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