atomea

A hierarchical data model for atomistic systems

Documentation

Overview

Atomea is a Python package for atomistic data and calculations.

Installation

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

Development

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

License

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.