Atomea is a Python package for atomistic data and calculations.

atomea requires Python 3.12 or later. You can currently only install it from the GitHub main branch.

pip install git+https://github.com/scienting/atomea.git

We use pixi to manage Python environments and simplify the developer workflow. Once you have pixi installed, move into atomea directory (e.g., cd atomea) and install the environment using the command

pixi install

Now you can activate the new virtual environment using

pixi shell

This software is licensed under the Prosperity Public License 3.0.0. See LICENSE.md for full terms, including noncommercial use and 30-day commercial trial conditions.