The expansive scientific software ecosystem, characterized by millions of titles across various platforms and formats, poses significant challenges in maintaining reproducibility and provenance in scientific research. The diversity of independently developed applications, evolving versions and heterogeneous components highlights the need for rigorous methodologies to navigate these complexities. In response to these challenges, the SBGrid team builds, installs and configures over 530 specialized software applications for use in the on-premises and cloud-based computing environments of SBGrid Consortium members. To address the intricacies of supporting this diverse application collection, the team has developed the Capsule Software Execution Environment, generally referred to as Capsules. Capsules rely on a collection of programmatically generated bash scripts that work together to isolate the runtime environment of one application from all other applications, thereby providing a transparent cross-platform solution without requiring specialized tools or elevated account privileges for researchers. Capsules facilitate modular, secure software distribution while maintaining a centralized, conflict-free environment. The SBGrid platform, which combines Capsules with the SBGrid collection of structural biology applications, aligns with FAIR goals by enhancing the findability, accessibility, interoperability and reusability of scientific software, ensuring seamless functionality across diverse computing environments. Its adaptability enables application beyond structural biology into other scientific fields.

中文翻译：

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引入 Capsules 环境以支持 SBGrid 结构生物学软件集的进一步发展。


广阔的科学软件生态系统的特点是跨不同平台和格式的数百万个标题，这对维持科学研究的可重复性和来源提出了重大挑战。独立开发的应用程序、不断发展的版本和异构组件的多样性凸显了需要严格的方法来应对这些复杂性。为了应对这些挑战，SBGrid 团队构建、安装和配置了 530 多个专用软件应用程序，用于 SBGrid 联盟成员的本地和基于云的计算环境。为了解决支持这种多样化应用程序集合的复杂问题，该团队开发了 Capsule 软件执行环境，通常称为 Capsule。 Capsule 依赖于一组以编程方式生成的 bash 脚本，这些脚本协同工作以将一个应用程序的运行时环境与所有其他应用程序隔离，从而提供透明的跨平台解决方案，无需专门的工具或为研究人员提升帐户权限。胶囊有助于模块化、安全的软件分发，同时维护集中的、无冲突的环境。 SBGrid 平台将 Capsules 与结构生物学应用程序的 SBGrid 集合相结合，通过增强科学软件的可查找性、可访问性、互操作性和可重用性来实现 FAIR 目标，确保跨不同计算环境的无缝功能。它的适应性使得其应用能够超越结构生物学而进入其他科学领域。