uqtopus 0.2.0

Uncertainty Quantification Toolbox for OpenFOAM and Python Unified Simulation workflows

UQTOPUS

Uncertainty Quantification Toolbox for OpenFOAM and Python Unified Simulation

UQTOPUS is a Python framework for uncertainty quantification (UQ) studies with OpenFOAM CFD simulations. It automates sampling, case templating, execution, and results analysis to enable reproducible and scalable UQ experiments. The pipeline is designed to be extensible, including hooks for surrogate modeling and custom post-processing around OpenFOAM runs.

Ultimately, this project aims to enable the usage of OpenFOAM simulator to perform efficient and automated uncertainty quantification studies aided by surrogate modeling techniques wrapping the OpenFOAM simulation process.

Built on top of Jinja2, xarray and fluidfoam.

Features

• End-to-end UQ workflow: sample → render cases → run → collect → analyze
• OpenFOAM-native integration: Jinja2-templated dictionaries and Allrun orchestration
• Parallel execution built-in support for sampled scenarios
• Reproducible experiment management and basic statistics with CSV/NumPy-friendly outputs
• Extensible hooks for surrogate modeling with uqpylab (https://uqpylab.uq-cloud.io/) and custom post-processing

Installation

OpenFOAM Installation

For Ubuntu/Debian systems:

sudo sh -c "wget -O - https://dl.openfoam.org/gpg.key | apt-key add -"
sudo add-apt-repository http://dl.openfoam.org/ubuntu
sudo apt-get update
sudo apt-get -y install openfoam9

Source OpenFOAM environment:

source /opt/openfoam9/etc/bashrc

For other systems, visit: https://openfoam.org/download/

Requirements

• Python 3.9+
• OpenFOAM 9+ (for running actual simulations)

Setup

1. Install Python package:

   pip install uqtopus
   

2. Ensure OpenFOAM is installed and sourced:

   source /opt/openfoam9/etc/bashrc  # Adjust path as needed
   

Basic Usage

• Set a config file:

# config.yaml
output_path: experiments/myUQStudy
input_path: templates/templateSimulation
solver: mySolverScript
parameter_ranges:
  [folder_path]__[file_name]__[param_name]: [0.01, 0.3]
nthreads: 2

• Templatize the simulation file with the desired variables in Jinja2 format (double curly braces):

...
FoamFile
{
    format      ascii;
    class       dictionary;
    location    "constant";
    object      transportProperties;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

param1              {{param1}};
param2              {{param2}};
param3              {{param3}};
...

• Set the solver script:

#!/bin/bash
cd ${0%/*} || exit 1    # Run from this directory

# Source tutorial run functions
. $WM_PROJECT_DIR/bin/tools/RunFunctions

runApplication blockMesh
runApplication $(getApplication)

• Run a UQ study:

import uqtopus as uqt
config = 'config.yaml'
uqt.run_uq_study(config, n_samples=50)

For more information on configuring and running UQ studies, please refer to the example notebooks.

Directory Structure

UQTOPUS/
├── src/                      # Python package
├── examples/                 # Example of usage with scripts and templates
│   ├── templates/            # OpenFOAM case templates
│   │   └── base_case/        # Base case with Jinja2 placeholders
│   │       ├── constant/
│   │       ├── system/
│   │       ├── 0/
│   │       └── [script_file]     # Run script (e.g., Allrun)
│   ├── experiments/          # UQ study results
│   │   └── [study_name]/     # Individual study results
│   │       ├── sample_001/   # OpenFOAM case for sample 1
│   │       ├── sample_002/   # OpenFOAM case for sample 2
│   │       └── ...
│   └── config.yaml           # Configuration file for examples
└── README.md                 # This file

Configuring a template case

1. Add Jinja2 placeholders in OpenFOAM dictionaries where parameters vary.

   • Example (constant/transportProperties):

     transportModel  {{ transportModel | default('Newtonian') }};
     nu              [0 2 -1 0 0 0 0] {{ nu | default(1e-5) }};
     

   • Example with conditionals (constant/turbulenceProperties):

     simulationType RAS;
     RAS
     {
       RASModel      {% if turbulence == "kEpsilon" %}kEpsilon{% else %}kOmegaSST{% endif %};
       turbulence    on;
       printCoeffs   on;
     }
     

   • Jinja tips:
     • Use default: {{ var|default(1.0) }}
     • Use rounding: {{ diameter|round(5) }}
     • Use conditionals/loops for switching models or patch sets.

2. Provide a run script in the template root (e.g., templates/base_case/Allrun). Keep it non-templated.

   • Minimal example (mesh + solver):

     cd ${0%/*} || exit 1    # Run from this directory
     
     # Source tutorial run functions
     . $WM_PROJECT_DIR/bin/tools/RunFunctions
     
     runApplication blockMesh
     runApplication $(getApplication)
     

3. Place the template under templates directory to ensure organization with standard OpenFOAM layout (0/, constant/, system/). The UQ runner will render the Jinja placeholders per sample and invoke your run script.

Examples

See examples folder for notebooks with workflow demonstrations.

License

MIT License - see LICENSE file for details.