CML tools and information flow in atomic scale simulations
CML tools and information flow in atomic scale simulations
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DOI：
10.1080/08927020500065850
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发表时间：
2005-04-30
影响因子：
2.1
通讯作者：
García, A
中科院分区：
文献类型：
--
作者：
Wakelin, J;Murray-Rust, P;García, A
通过基于化学标记语言（CML）的XML基础设施支持分子和晶体的高通量计算。已经开发了用于自动创建作业输入和从输出中提取结构化XML信息的工具。该方法是通用的，并支持多种语言（Java，C++，Python，FORTRAN），以便可以创建“黑盒”模块。
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.