Getting Started

Overview

PSimPy (Predictive and probabilistic simulation with Python) implements a Gaussian process emulation-based framework that enables systematically and efficiently performing uncertainty-related analyses of physics-based models, which are often computationlly expensive. Examples are variance-based global sensitvity analysis, uncertainty quantification, and parameter calibration.

Prerequisites

Before installing and using PSimPy, please ensure that you have the following prerequisites: (Please note that we will cover number 1 to 3 in our recommended installation method Installation in a Conda Environment.)

1. Python 3.9 or later: Make sure you have Python installed on your system. You can download the latest version of Python from the official website: Python Downloads

2. R Installed and Added to the PATH Environment Variable:

   • Install R from the official R Project website.

   • Add R to your system’s PATH environment variable. This step is crucial for enabling communication between Python and R.

3. (Optional) RobustGaSP - R package: The emulator module, robustgasp.py, relies on the R package RobustGaSP. This has also been initegrated with other PSimPy modules, such as active_learning.py. In order to utilize these modules, make sure to install the R package RobustGaSP first.

4. (Optional) r.avaflow - Mass Flow Simulation Tool: PSimPy includes a simulator module, ravaflow3G.py, that interfaces with the open source software r.avaflow 3G. If you intend to use this module, please refer to the official documentation of r.avaflow 3G to for installation guide.

Installation

PSimPy can be installed using pip:

pip install psimpy

This command will install the package along with its dependencies.

Installation in a Conda Environment (Recommended)

We recommond you to install PSimPy in a virtual environment such as a conda environment. In this section, we will ceate a conda environment with prerequisites (number 1 to 3), and install python in this environment. You may want to first install Anaconda or Miniconda if you haven’t. The steps afterwards are as follows:

1. Create a conda environment with Python and R, and RobustGaSP, and activate the environment:

   $ conda create --name your_env_name python r-base conda-forge::r-robustgasp
   $ conda activate your_env_name
   

2. Install PSimPy using pip in your conda environment:

   $ pip install psimpy
   

Now you should have PSimPy and its dependencies successfully installed in your conda environment. You can use it in the Python terminal or in your Python IDE.

Quick Note on R_HOME in Conda Environments:

If you’re running PSimPy in a conda environment without a predefined R_HOME variable, we automatically set it to the default R installation path of the active conda environment. This ensures PSimPy works smoothly with R without needing manual setup. If you prefer setting R_HOME yourself, please define it before starting PSimPy to use a custom R environment.