论文标题
用于开发动态，可扩展，可靠和便携式计算生物分子工作流的生物分类方法
The BioExcel methodology for developing dynamic, scalable, reliable and portable computational biomolecular workflows
论文作者
论文摘要
开发复杂的生物分子工作流程并不总是直接的。它需要乏味的发展来实现不同的生物分子模拟和分析工具之间的互操作性。此外，在分布式系统上执行管道的需求增加了这些发展的复杂性。为了解决这些问题，我们提出了一种方法来简化在HPC基础架构上实施这些工作流程。 It combines a library, the BioExcel Building Blocks (BioBBs), that allows scientists to implement biomolecular pipelines as Python scripts, and the PyCOMPSs programming framework which allows to easily convert Python scripts into task-based parallel workflows executed in distributed computing systems such as HPC clusters, clouds, containerized platforms, etc. Using this methodology, we have implemented a set of computational molecular工作流程，我们已经进行了几项实验，以验证其可移植性，可伸缩性，可靠性和可锻造性。
Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis tools. Moreover, the need to execute the pipelines on distributed systems increases the complexity of these developments. To address these issues, we propose a methodology to simplify the implementation of these workflows on HPC infrastructures. It combines a library, the BioExcel Building Blocks (BioBBs), that allows scientists to implement biomolecular pipelines as Python scripts, and the PyCOMPSs programming framework which allows to easily convert Python scripts into task-based parallel workflows executed in distributed computing systems such as HPC clusters, clouds, containerized platforms, etc. Using this methodology, we have implemented a set of computational molecular workflows and we have performed several experiments to validate its portability, scalability, reliability and malleability.
