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一个python工作流定义用于计算材料设计
Jan Janssen1, Janine George2,3, Julian Geiger4
1Max Planck Institute for Sustainable Materials 40237 Düsseldorf Germany janssen@mpi-susmat.de.
Digital discovery
|October 20, 2025
概括
一个新的Python工作流定义 (PWD) 格式增强了计算材料科学工作流程的互操作性和可重复性. 这种标准化交换格式允许AiiDA,工作流和pyiron之间无共享,促进FAIR数据原则.
科学领域:
- 计算材料科学科学 计算材料科学
- 科学工作流管理科学工作流管理
- 软件互操作性 软件互操作性
背景情况:
- 计算材料科学中的各种工作流格式阻碍了互操作性和可重现性.
- 现有的基于Python的工作流管理系统 (WfMS),如AiiDA,jobflow和pyiron,在以图形形式表示工作流方面具有结构上的相似性.
- 需要一个标准化的交换格式,以促进无的工作流共享和执行在不同的WfMS是关键的.
研究的目的:
- 引入Python工作流定义 (PWD) 作为一种新的工作流交换格式.
- 为了促进基于Python的WfMS (AiiDA,工作流,pyiron) 之间的互操作性和可重复性.
- 在计算材料科学中推广可查找,可访问,可互操作,可重复使用 (FAIR) 工作流程的原则.
主要方法:
- 开发了包含三个组件的Python工作流定义 (PWD):对依赖关系的conda环境,对工作流函数的Python模块,以及一个以JSON格式的工作流图.
- 在最初的PWD版本中,实现了基于定向环形图 (DAG) 的工作流程的支持.
- 创建了一个PWD Python库,可以在AiiDA,工作流和pyiron之间导出和导入工作流.
主要成果:
- 通过使用PWD格式成功展示了AiiDA,工作流和pyiron之间基于DAG的工作流的出口和进口.
- PWD有助于调整输入参数,并在进口后分配计算资源.
- PWD Python 库有效地弥合了工作流交换所指定的 WfMS 之间的差距.
结论:
- Python 工作流定义 (PWD) 提供了一个标准化解决方案,用于在不同基于 Python 的 WfMS 上共享工作流.
- 在计算材料科学中,PWD显著提高了工作流的互操作性和可重复性,与FAIR数据原则保持一致.
- 通过其模块化设计和图书馆支持,PWD框架准备通过简化工作流管理和执行来简化计算材料科学研究.
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