Installation

Requirements

PyPhotoMol requires Python 3.12 or later. The core package depends on:

Install PyPhotoMol directly from PyPI using pip:

pip install pyphotomol

If you need to install the runtime dependencies manually, use:

pip install numpy pandas scipy matplotlib plotly h5py kaleido

Verify that the package can be imported:

import pyphotomol
print(pyphotomol.__version__)

Clone the repository and install the development environment with uv:

git clone https://github.com/osvalB/pyphotomol.git
cd pyphotomol
uv sync --extra dev

Verify the development installation by running the test suite:

uv run pytest

Building the notebook examples requires Pandoc because the documentation uses nbsphinx to render Jupyter notebooks. On macOS, install it with:

brew install pandoc

On Ubuntu, install it with:

sudo apt-get install pandoc

Create the local documentation build with:

uv run build_docs.py

The generated HTML documentation is written to docs/_build/html/.