A range of software toolkits are available that address various facets of UQ. The present team of investigators has, over the past three years, built on this work, and honed it to provide a powerful, interoperable, open source and open development environment into which existing and new UQ capabilities can be inserted. These tools are intended to be general-purpose, cross-cutting, and highly flexible, our priority demonstration applications cover fusion energy, weather, biomedicine, advanced materials, human migration, and geosciences. Ease of use is a central design feature, by which existing applications can be quickly instrumented with VVUQ software, and rapidly deployed on supercomputers. As a testament to these capabilities, several of our VVUQ software items have been downloaded thousands of times.

Will establish the SEAVEA toolkit which aims to ensure that we can orchestrate full VVUQ on the NEPTUNE code. Official releases will be in M12 and M24 and a final release in M30, with the remaining months used to promote and harden the full version.

The SEAVEA toolkit establishes a platform for verification, validation and uncertainty quantification (VVUQ), building on the work VECMAtk and UQ codes from the Alan Turing Institute (ATI). The goal is to provide tools that can be combined to capture complex scenarios, applied to applications in disparate domains, and used to run multiscale simulations on any desktop, cluster or supercomputing platform.

FabSim3 – v3.8

Documentation: https://fabsim3.readthedocs.io/en/latest/ 

Plugins: https://fabsim3.readthedocs.io/en/latest/plugins/

Code and tutorials: https://github.com/djgroen/FabSim3/releases/tag/v3.8 

New features:

• Implemented cross-platform compatibility on Windows operating system.
• Integrated with RADICAL-Pilot for scheduling and executing many concurrent jobs on ARCHER2.

• Revamped the FabMUSCLE plugin and introduction of the FabMaMiCo plugin (alpha version).
• Added support for Myriad supercomputer.

Updates:

• A range of fixes and updates to the synchronize file commands.

Tutorials and plugins:

A full list of plugins and tutorials/documentation is available here: https://fabsim3.readthedocs.io/en/latest/plugins/

RADICAL-Cybertools (RCT) – v1.70.0

Documentation: https://radical-cybertools.github.io/

New features:

• MongoDB was removed as a runtime and deployment dependency. This significantly simplifies the deployment and usage of RCT tools.

RCT tools now support application level scheduling where the application layer can precisely determine what resources each task is expected to use.

• RADICAL-EnTK: RabbitMQ was replaced with ZeroMQ communication, resulting in a higher task throughput and better scalability.
• RADICAL-EnTK and RADICAL-Pilot now support special service tasks (service processes which run throughout the workflow makespan).
• Support for multiple concurrent Flux instances as execution backends, specifically targeting large scale HPC platforms (e.g., Frontier@OLCF/ORNL).
• Support for PSI/J as an interface to the computing infrastructure instead of RADICAL-SAGA.

Updates:

• Improvements to task environment isolation and removal of related performance bottlenecks.

EasyVVUQ – v1.2.2

Documentation: https://easyvvuq.readthedocs.io/en/latest/

Code: https://github.com/UCL-CCS/EasyVVUQ/releases/tag/v1.2.2

A few minor but important updates in this release:

• Fixed a wide range of tests, library and dependency issues.
• Incorporated a range of documentation improvements.
• Added an example for using PCE with aleatoric uncertainty

EasySurrogate – v0.24.2

Tutorial: https://github.com/wedeling/EasySurrogate/tree/master/tutorials

Code: https://github.com/wedeling/EasySurrogate/

Updates:

• Notebook tutorial: create small closure model for 2D Navier Stokes (part of NWO ENW-M1 project “Learning small closure models for large multiscale problems”):https://github.com/wedeling/EasySurrogate/blob/master/tutorials/reduced_Navier_Stokes/
• Generative Adversarial Networks: generative modelling with ANNs, notebook tutorial:https://github.com/wedeling/EasySurrogate/tree/master/tutorials/GAN
• Batch normalization: to avoid covariate shift during training, notebook tutorial:https://github.com/wedeling/EasySurrogate/tree/master/tutorials/batch_normalization

MUSCLE3 – v0.7.1

Documentation: https://muscle3.readthedocs.io/en/latest/

Code: https://github.com/multiscale/muscle3/releases/

Updates:

• See the Release History page for July 2023 Release of SEAVEAtk

mUQSA

mUQSA (Multipurpose Uncertainty Quantification and Sensitivity Analysis) is a comprehensive platform that aims to streamline the processes of UQ and SA through a user-friendly graphical interface for problem definition and result analysis. It enables fully automated execution of model evaluations on HPC resources. Delivered as a SaaS solution, mUQSA significantly reduces the amount of initial work needed to start studies on UQ and SA.
The current version of mUQSA supports algorithms such as Stochastic Collocation, Polynomial Chaos Expansion, and Quasi Monte Carlo. It also enables the calculation of Sobol Indices with all these algorithms.
mUQSA is built on key SEAVEAtk components, including EasyVVUQ and QCG-PilotJob, and it utilizes the QCG-Portal for web-based access to remote computing resources.
For more information about mUQSA or to request access to the platform deployed on PSNC’s computational resources, please contact the mUQSA developers at qcg@psnc.pl. You can also view the platform documentation here.
mUQSA is contributed by the Laboratory of Multiscale Simulation of the PIONIER-Lab project led by the Poznan Supercomputing and Networking Center.

Release 1.2 (First release for SEAVEAtk)

List of features:

• GUI for the definition of UQ/SA problem in form of a wizard
• GUI for the analysis of results
• Support for the following algorithms: Quasi Monte Carlo, Stochastic Collocation, Polynomial Chaos Expansion
• Sensitivity analysis with Sobol Indices
• Submission and management of tasks with QCG-Portal
• Automated execution of algorithms (including evaluations) on an HPC resource using EasyVVUQ and QCG-PilotJob

QCG-PilotJob – v0.14.0

Documentation: https://qcg-pilotjob.readthedocs.io

Code: https://github.com/psnc-qcg/QCG-PilotJob/releases/tag/v0.14.0

Features:

• See the Release History page for July 2023 Release of SEAVEAtk

MOGP – v0.72

Documentation: https://github.com/alan-turing-institute/mogp-emulator/tree/main/mogp_emulator/demos

Code: https://github.com/alan-turing-institute/mogp-emulator/releases/tag/v0.7.2

 Updates:

• See the Release History page for July 2023 Release of SEAVEAtk