EarthCube2021 An Approach for Creating Immutable and Interoperable End-to-End Hydrological Modeling Computational Workflows

This HydroShare resource provides the Jupyter Notebooks created for the study \"An Approach for Creating Immutable and Interoperable End-to-End Hydrological Modeling Computational Workflows\" led by researcher Young-Don Choi submitted to the 2021 EarthCube Annual meeting, Notebook Sessions.

To find out the instructions on how to run Jupyter Notebooks, please refer to the README file provided in this resource.

For the sake of completeness, the abstract for the study submitted to the EarthCube session is mentioned below:

\"Reproducibility is a fundamental requirement to advance science. Creating reproducible hydrological models that include all required data, software, and workflows, however, is often burdensome and requires significant work. Computational hydrology is a rapidly advancing field with fast-evolving technologies to support increasingly complex computational hydrologic modeling. The growing model complexity in terms of variety of software and cyberinfrastructure capabilities makes achieving computational reproducibility extremely challenging. Through recent reproducibility research, there have been efforts to integrate three components: 1) (meta)data, 2) computational environments, and 3) workflows. However, each component is still separate, and researchers must interoperate between these three components. These separations make verifying end-to-end reproducibility challenging. Sciunit was developed to assist scientists, who are not programming experts, with encapsulating these three components into a container to enable reproducibility in an immutable form. However, there were still limitations to support interoperable computational environments and apply end-to-end solutions, which are an ultimate goal of reproducible hydrological modeling. Therefore, the objective of this research is to advance the existing Sciunit capabilities to not only support immutable, but also interoperable computational environments and apply an end-to-end modeling workflow using the Regional Hydro-Ecologic Simulation System (RHESSys) hydrologic model as an example. First, we create an end-to-end workflow for RHESSys using pyRHESSys on the CyberGIS-Jupyter for Water platform. Second, we encapsulate the aforementioned three components and create configurations that include lists of encapsulated dependencies using Sciunit. Third, we create two HydroShare resources, one for immutable reproducibility evaluation using Sciunit and the other for interoperable reproducibility evaluation using library configurations created by Sciunit. Finally, we evaluate the reproducibility of Sciunit in MyBinder, which is a different computational environment, using these two resources. This research presents a detailed example of a user-centric case study demonstrating the application of an open and interoperable containerization approach from a hydrologic modeler’s perspective.\"