Installation

optmat requires Python 3.12 or later, NumPy 2.3 and SciPy 1.18. Install it from PyPI:

python -m pip install "optmat[gas]"

or from the source repository, as below. The package includes its curated records and stored models; using them does not require the curators’ paper library or a new fit.

Install with uv

With uv installed:

git clone https://github.com/LupoLab/optmat.git
cd optmat
uv sync --locked --no-dev --extra gas
uv run --no-sync python

The last command opens Python in the environment just installed. Use uv run --no-sync python your_script.py to run a script in that environment.

The gas extra supplies CoolProp for real-gas densities. It is needed for the gas-index examples in the Quick start, which use real-gas density by default. For work that does not need this extra, omit --extra gas.

Install with pip

Alternatively, clone the repository and install it in a virtual environment:

git clone https://github.com/LupoLab/optmat.git
cd optmat
python3 -m venv .venv
. .venv/bin/activate
python -m pip install ".[gas]"
python

These activation commands are for a POSIX shell. In Windows PowerShell, create the environment with py -3 -m venv .venv and activate it with .venv\Scripts\Activate.ps1. The remaining pip commands are the same. Use python -m pip install . if real-gas densities are not needed.

Check the installation

In Python, read the installed version:

import optmat

optmat.__version__

Continue with the Quick start for gas and solid indices, nonlinear coefficients, Raman response, and ionisation rates. Record the package version and the identity of the models when saving calculation results.

To run tests, build the manual, or change the package, use the development environment described in the Developers guide.