Scientific processes rely on software as an important tool for data acquisition, analysis, and discovery. Over the years sustainable software development practices have made progress in being considered as an integral component of research. However, management of computation-based scientific studies is often left to individual researchers who design their computational experiments based on personal preferences and the nature of the study. We believe that the quality, efficiency, and reproducibility of computation-based scientific research can be improved by explicitly creating an execution environment that allows researchers to provide a clear record of traceability. This is particularly relevant to complex computational studies in high-performance computing (HPC) environments. In this article, we review the documentation required to maintain a comprehensive record of HPC computational experiments for reproducibility. We also provide an overview of tools and practices that we have developed to perform such studies around Flash-X, a multi-physics scientific software.

翻译：科学过程依赖软件作为数据采集、分析与发现的重要工具。多年来，可持续软件开发实践在成为研究组成部分方面取得了进展。然而，基于计算的科学研究的管通常由研究人员根据个人偏好和研究性质自行设计计算实验。我们认为，通过显式创建允许研究人员提供清晰可追溯记录的运行环境，可以提升计算科学研究的质量、效率和可重复性。这一点尤其适用于高性能计算（HPC）环境中的复杂计算研究。本文回顾了为维护高性能计算实验完整记录以实现可重复性所需的相关文档，并概述了我们围绕多物理场科学软件Flash-X开展此类研究所开发的相关工具与实践。