基于插件的互操作性和生态系统管理,用于MolSSI驾驶员接口项目
T A Barnes1, S Ellis1, J Chen1
1Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
The Journal of chemical physics
|June 4, 2024
概括
摩尔SSI驱动程序接口 (MDI) 项目引入了一个插件系统和MDI机制,以提高化学物理中的代码互操作性. 这些工具简化了整合各种科学软件,使先进的模拟和减少开发的复杂性.
科学领域:
- 化学物理 化学物理
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 科学软件之间的互操作性对于复杂的模拟非常重要.
- 现有的代码集成方法经常面临依赖管理和模块化方面的挑战.
研究的目的:
- 为科学代码的互操作性挑战提出新的解决方案.
- 为了引入MolSSI驱动器界面 (MDI) 插件系统和MDI机制.
主要方法:
- 开发用于模块化代码集成的MDI插件系统.
- 使用Docker实现MDI Mechanic用于生态系统管理.
- 创建一个回调系统,以便在代码和插件之间进行细分的交互.
主要成果:
- 该MDI插件系统允许模块化插件的运行时选择,而无需构建时链接.
- MDI Mechanic简化了MDI支持的代码的开发,验证和部署.
- 在MDI Mechanic中的容器化使相互操作的代码能够在孤立的执行环境中执行,从而减少依赖冲突.
结论:
- 在MDI插件系统显著推进科学代码模块化.
- 通过简化复杂的模拟设置,MDI Mechanic降低了使用MDI启用代码的进入障碍.
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