Abstract
Data analysis for neutron scattering experiments is driven by the scientific needs of the instrument users and varies greatly by technique and field of study. Data from an experiment must first be “reduced” so that instrument artifacts are removed, and then scientists must choose from a wide variety of tools and applications to assemble a workflow that enables useful scientific results to be extracted. The highly manual nature of this process, combined with difficulty accessing computational resources and data when needed, puts limits on the efficiency and nature of the analysis undertaken. In addition, other activities, such as tracking data provenance to ensure the analysis is reproducible, or providing live data analysis during experiment runs, are also difficult to achieve.
Calvera is a platform that aims to solve many of the difficulties encountered by scientists as they analyze experimental neutron scattering data. In particular, the platform will provide an integration point for a range of services, such as data virtualization, remote computation, and visualization under the control of a workflow management system. In addition, the platform will handle security related issues, and maintain a history of the data sets employed during workflow execution. User’s will be able to construct, manage, and share workflows via a graphical user interface, as well as script workflows via a python API. In this paper, we will describe the architecture and design of Calvera, as well as how we will address the many requirements for executing neutron science workflows in a distributed environment.
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Notes
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Real-time in this context means within the timescale of an experiment.
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The Integrated Computational Environment for Modeling and Analysis (ICEMAN) project that is now deployed across multiple instruments.
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Calvera is an X-ray source known as 1RXS J141256.0+792204 in the ROSAT All-Sky Survey Bright Source Catalog (RASS/BSC). It lies in the constellation Ursa Minor and is one of the closest neutron stars to earth. We felt the name would provide a connection between neutron science and the astronomy-themed Galaxy project.
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ONCAT Homepage, https://oncat.ornl.gov.
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Acknowledgements
Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy.
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Appendices
A Platform Assessment Criteria
Assessment criteria used for selecting a workflow system for NDIP. Items in bold are required.
Category | Criteria |
|---|---|
Workflows | – Type (e.g. control/data based) – Standard workflow format – Native support for remote distributed execution – Provides support for reproducible workflows |
Workflow Steps | – Allows user interaction during workflow execution – Supports interactive and non-interactive Jupyter notebooks as workflow steps – Workflow steps can be containerized – Automatic dependency resolution for workflow step execution |
User Interface | – Auto creation of workflow user interface – Web-based GUI for developing and executing workflows – Programmatic (Python or REST) API for controlling workflow operation – Supports different kinds of data visualization within the user interface |
Architecture | – Modular architecture – Pluggable services – Extensible components (including user interface) – Utilizes an integrated database |
Data Management | – Supports large number of built-in data types – Can add new data types – Supports remote data management (i.e. via a data management service outside the platform) – Maintains a history of all data manipulation during workflow execution |
Reproducibility | – Maintains a history of all data manipulation during workflow execution – Maintains a history of workflow execution – Enforces reproducibility of workflow execution |
Collaboration | – Allows workflows to be easily shared and extended by other users – Allows datasets to be shared |
Security | – Allows integration with external authentication services – Enables authentication/authorization services to be used for workflow execution and data management |
Community | – Has large and active user and developer communities – Provides comprehensive training resources – Provides documentation covering use and development |
B Evaluated Workflow Systems
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Watson, G.R. et al. (2022). Calvera: A Platform for the Interpretation and Analysis of Neutron Scattering Data. In: Doug, K., Al, G., Pophale, S., Liu, H., Parete-Koon, S. (eds) Accelerating Science and Engineering Discoveries Through Integrated Research Infrastructure for Experiment, Big Data, Modeling and Simulation. SMC 2022. Communications in Computer and Information Science, vol 1690. Springer, Cham. https://doi.org/10.1007/978-3-031-23606-8_9
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