Integrating Automated Simulation Workflows with 3D Visualization for Virtual Experiments in the Metaverse.
TL;DR
This protocol demonstrates the deployment and use of a locally containerized workflow system that supports the findable, accessible, interoperable, reusable (FAIR) data principles and supports Scalability to high-performance computing (HPC) or cloud resources via Galaxy's Pulsar system.
Abstract
In many virtual experiments, multiple software packages are used with varied simulation types, pre- and post-processing tools, and tools to visualize the experiments' results-often a combination of all. The typical method of integrating these is a manual one, with bespoke solutions created for each application area, which scales poorly and impedes sharing and reproducibility. This protocol demonstrates the deployment and use of a locally containerized workflow system. Following it, users will launch a local Galaxy instance using Docker, create and run an OpenMC neutronics simulation workflow, pass the outputs through a chain of format-conversion tools, and load the results into both ParaView and NVIDIA Omniverse for visualization. The containerized deployment promotes reproducibility and portability on any machine meeting the hardware requirements described in Section 1. Once the system is running, workflows can be re-run against new inputs without manual reconfiguration, additional simulation codes can be wrapped as new tools with modest effort, and tools can be used in multiple workflows and application areas. The approach supports the findable, accessible, interoperable, reusable (FAIR) data principles: run histories capture full provenance metadata, workflows are exportable as portable files and can be shared directly between Galaxy instances, and tools are packaged in version-controlled containers that can be published in a public repository. Scalability to high-performance computing (HPC) or cloud resources via Galaxy's Pulsar system is a natural extension of the architecture described here. The method is demonstrated through a fusion neutronics case study. OpenMC is used to simulate neutron transport in a Direct Accelerated Geometry Monte Carlo (DAGMC) computer-aided design (CAD) geometry, producing a tritium breeding ratio (TBR) result and a neutron-track dataset. The simulation workflows are then connected to the NVIDIA Omniverse as the metaverse platform for invocation and visualization.