skip to main content

Explore Research Products in the NSF-PAR

Title: Containerization for creating reusable model code
Will you be able to run your computational models in the future? Even with well-documented code, this can be difficult due to changes in the software frameworks and operating systems that your code was built on. In this paper we discuss the use of containers to preserve code and their software dependencies to reproduce simulation results in the future. Containers are standalone lightweight packages of the original model software and their dependencies that can be run independent of the platform. As such they are suitable for reuse and sharing results. However, the use of containers is rare in the field of modeling social-environmental systems. We provide an introduction to the basic principles of containerization, argue why it would be beneficial if this tool became common practice in the field, describe a conceptual walkthrough to the process of containerizing a model, and reflect on near future directions of containerization workflows.  more » « less
Award ID(s):
2103905
NSF-PAR ID:
10354561
Author(s) / Creator(s):
; ; ; ;
Date Published:
Journal Name:
Socio-Environmental Systems Modelling
Volume:
3
ISSN:
2663-3027
Page Range / eLocation ID:
18074
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. ; ; ( , Bioinformatics)
    Abstract Motivation

    Computational systems biology analyses typically make use of multiple software and their dependencies, which are often run across heterogeneous compute environments. This can introduce differences in performance and reproducibility. Capturing metadata (e.g. package versions, GPU model) currently requires repetitious code and is difficult to store centrally for analysis. Even where virtual environments and containers are used, updates over time mean that versioning metadata should still be captured within analysis pipelines to guarantee reproducibility.

     Results

    Microbench is a simple and extensible Python package to automate metadata capture to a file or Redis database. Captured metadata can include execution time, software package versions, environment variables, hardware information, Python version and more, with plugins. We present three case studies demonstrating Microbench usage to benchmark code execution and examine environment metadata for reproducibility purposes.

     Availability and implementation

    Install from the Python Package Index using pip install microbench. Source code is available from https://github.com/alubbock/microbench.

     Supplementary information

    Supplementary data are available at Bioinformatics online.

     
    more » « less
  2. ; ; ; ; ; ; ; ; ; ; et al ( , Geoscientific Model Development)
    Abstract. Hutton et al. (2016) argued that computational hydrology can only be a proper science if the hydrological community makes sure that hydrological model studies are executed and presented in a reproducible manner. Hut, Drost and van de Giesen replied that to achieve this hydrologists should not “re-invent the water wheel” but rather use existing technology from other fields (such as containers and ESMValTool) and open interfaces (such as the Basic Model Interface, BMI) to do their computational science (Hut et al., 2017). With this paper and the associated release of the eWaterCycle platform and software package (available on Zenodo: https://doi.org/10.5281/zenodo.5119389, Verhoeven et al., 2022), we are putting our money where our mouth is and providing the hydrological community with a “FAIR by design” (FAIR meaning findable, accessible, interoperable, and reproducible) platform to do science. The eWaterCycle platform separates the experiments done on the model from the model code. In eWaterCycle, hydrological models are accessed through a common interface (BMI) in Python and run inside of software containers. In this way all models are accessed in a similar manner facilitating easy switching of models, model comparison and model coupling. Currently the following models and model suites are available through eWaterCycle: PCR-GLOBWB 2.0, wflow, Hype, LISFLOOD, MARRMoT, and WALRUS While these models are written in different programming languages they can all be run and interacted with from the Jupyter notebook environment within eWaterCycle. Furthermore, the pre-processing of input data for these models has been streamlined by making use of ESMValTool. Forcing for the models available in eWaterCycle from well-known datasets such as ERA5 can be generated with a single line of code. To illustrate the type of research that eWaterCycle facilitates, this paper includes five case studies: from a simple “hello world” where only a hydrograph is generated to a complex coupling of models in different languages. In this paper we stipulate the design choices made in building eWaterCycle and provide all the technical details to understand and work with the platform. For system administrators who want to install eWaterCycle on their infrastructure we offer a separate installation guide. For computational hydrologists that want to work with eWaterCycle we also provide a video explaining the platform from a user point of view (https://youtu.be/eE75dtIJ1lk, last access: 28 June 2022)​​​​​​​. With the eWaterCycle platform we are providing the hydrological community with a platform to conduct their research that is fully compatible with the principles of both Open Science and FAIR science. 
    more » « less
  3. ; ; ; ; ; ; ; ( , GigaScience)
    Abstract Background Scientists have amassed a wealth of microbiome datasets, making it possible to study microbes in biotic and abiotic systems on a population or planetary scale; however, this potential has not been fully realized given that the tools, datasets, and computation are available in diverse repositories and locations. To address this challenge, we developed iMicrobe.us, a community-driven microbiome data marketplace and tool exchange for users to integrate their own data and tools with those from the broader community. Findings The iMicrobe platform brings together analysis tools and microbiome datasets by leveraging National Science Foundation–supported cyberinfrastructure and computing resources from CyVerse, Agave, and XSEDE. The primary purpose of iMicrobe is to provide users with a freely available, web-based platform to (1) maintain and share project data, metadata, and analysis products, (2) search for related public datasets, and (3) use and publish bioinformatics tools that run on highly scalable computing resources. Analysis tools are implemented in containers that encapsulate complex software dependencies and run on freely available XSEDE resources via the Agave API, which can retrieve datasets from the CyVerse Data Store or any web-accessible location (e.g., FTP, HTTP). Conclusions iMicrobe promotes data integration, sharing, and community-driven tool development by making open source data and tools accessible to the research community in a web-based platform. 
    more » « less
  4. ; ; ; ; ; ; ; ; ; ; et al ( , Movement Ecology)
    Abstract Background Bio-logging and animal tracking datasets continuously grow in volume and complexity, documenting animal behaviour and ecology in unprecedented extent and detail, but greatly increasing the challenge of extracting knowledge from the data obtained. A large variety of analysis methods are being developed, many of which in effect are inaccessible to potential users, because they remain unpublished, depend on proprietary software or require significant coding skills. Results We developed MoveApps, an open analysis platform for animal tracking data, to make sophisticated analytical tools accessible to a global community of movement ecologists and wildlife managers. As part of the Movebank ecosystem, MoveApps allows users to design and share workflows composed of analysis modules (Apps) that access and analyse tracking data. Users browse Apps, build workflows, customise parameters, execute analyses and access results through an intuitive web-based interface. Apps, coded in R or other programming languages, have been developed by the MoveApps team and can be contributed by anyone developing analysis code. They become available to all user of the platform. To allow long-term and cross-system reproducibility, Apps have public source code and are compiled and run in Docker containers that form the basis of a serverless cloud computing system. To support reproducible science and help contributors document and benefit from their efforts, workflows of Apps can be shared, published and archived with DOIs in the Movebank Data Repository. The platform was beta launched in spring 2021 and currently contains 49 Apps that are used by 316 registered users. We illustrate its use through two workflows that (1) provide a daily report on active tag deployments and (2) segment and map migratory movements. Conclusions The MoveApps platform is meant to empower the community to supply, exchange and use analysis code in an intuitive environment that allows fast and traceable results and feedback. By bringing together analytical experts developing movement analysis methods and code with those in need of tools to explore, answer questions and inform decisions based on data they collect, we intend to increase the pace of knowledge generation and integration to match the huge growth rate in bio-logging data acquisition. 
    more » « less
  5. ; ; ; ( , Practice and Experience in Advanced Research Computing (PEARC), 2018.)
    The HPC community is actively researching and evaluating tools to support execution of scientific applications in cloud-based environ- ments. Among the various technologies, containers have recently gained importance as they have significantly better performance compared to full-scale virtualization, support for microservices and DevOps, and work seamlessly with workflow and orchestration tools. Docker is currently the leader in containerization technology because it offers low overhead, flexibility, portability of applications, and reproducibility. Singularity is another container solution that is of interest as it is designed specifically for scientific applications. It is important to conduct performance and feature analysis of the container technologies to understand their applicability for each application and target execution environment. This paper presents a (1) performance evaluation of Docker and Singularity on bare metal nodes in the Chameleon cloud (2) mecha- nism by which Docker containers can be mapped with InfiniBand hardware with RDMA communication and (3) analysis of mapping elements of parallel workloads to the containers for optimal re- source management with container-ready orchestration tools. Our experiments are targeted toward application developers so that they can make informed decisions on choosing the container tech- nologies and approaches that are suitable for their HPC workloads on cloud infrastructure. Our performance analysis shows that sci- entific workloads for both Docker and Singularity based containers can achieve near-native performance. Singularity is designed specifically for HPC workloads. However, Docker still has advantages over Singularity for use in clouds as it provides overlay networking and an intuitive way to run MPI applications with one container per rank for fine-grained resources allocation. Both Docker and Singularity make it possible to directly use the underlying network fabric from the containers for coarse- grained resource allocation. 
    more » « less
  • Citation Formats
  • MLA
  • APA
  • Chicago
  • BibTeX
  • Save / Share this Record
  • Send to Email