Achieving Reproducible Computational Hydrologic Models by Integrating Scientific Cyberinfrastructures

This presentation was given at the iEMSs conference held in Fort Collins, CO in June 2018. http://iemss2018.engr.colostate.edu/ Reproducibility of computational workflows is an important challenge that calls for open and reusable code and data, well-documented workflows, and controlled environments that allow others to verify published findings. HydroShare (http://www.hydroshare.org) and GeoTrust (http://geotrusthub.org/), two new cyberinfrastructure tools under active development, can be used to improve reproducibility in computational hydrology. HydroShare is a web-based system for sharing hydrologic data and model resources. HydroShare allows hydrologists to upload model input data resources, add detailed hydrologic-specific metadata to these resources, and use the data directly within HydroShare for collaborative modeling using tools like JupyterHub. GeoTrust provides tools for scientists to efficiently reproduce, track and share geoscience applications by building ‘sciunits,’ which are efficient, lightweight, self-contained packages of computational experiments that can be guaranteed to repeat or reproduce regardless of deployment challenges. We will present a use case example focusing on a workflow that uses the MODFLOW model to demonstrate how HydroShare and GeoTrust can be integrated to easily and efficiently reproduce computational workflows. This use case example automates pre-processing of model inputs, model execution, and post-processing of model output. This work demonstrates how the integration of HydroShare and Geotrust ensures the logical and physical preservation of computation workflows and that reproducibility can be achieved by replicating the original sciunit, modifying it to produce a new sciunit and finally, preserving and sharing the newly created sciunit by using HydroShare's JupyterHub.本报告于2018年6月在科罗拉多州柯林斯堡举办的iEMSs会议上发表，会议官网为http://iemss2018.engr.colostate.edu/。 计算工作流的可复现性是一项重要挑战，亟需开放可复用的代码与数据、文档完备的工作流，以及可供他人验证已发表研究成果的可控实验环境。HydroShare（http://www.hydroshare.org）与GeoTrust（http://geotrusthub.org/）是两款处于活跃开发阶段的新型科研网络基础设施工具，可用于提升计算水文学领域的研究可复现性。 HydroShare是一款基于网页的水文数据与模型资源共享系统，支持水文学家上传模型输入数据资源、为这些资源添加针对性的详细水文元数据（metadata），还可借助JupyterHub等工具直接在HydroShare平台内开展协同建模工作。 GeoTrust则为科研人员提供了可高效复现、追踪与共享地学应用的工具：通过构建科学单元（sciunits）——即高效、轻量且自包含的计算实验封装包，无论部署环境存在何种挑战，均可确保实验的可重复性。 本次报告将以使用MODFLOW模型的工作流为案例，演示如何通过集成HydroShare与GeoTrust，便捷高效地实现计算工作流的可复现。该案例实现了模型输入预处理、模型运行与模型输出后处理的自动化流程。 本研究展示了HydroShare与GeoTrust的集成如何实现计算工作流的逻辑与物理留存，并说明通过复刻原始科学单元、修改其参数以生成新的科学单元，最终借助HydroShare的JupyterHub功能留存并共享新建的科学单元，即可达成研究可复现的目标。