atomea

A hierarchical data model for atomistic calculations

Documentation

Overview

Atomea is a Python package for atomistic data and calculations.

Installation

atomea requires Python 3.10 or later. You can install it using pip, the Python package installer,

pip install atomea

or directly from the GitHub main branch.

pip install git+https://github.com/oasci/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 project is released under the Apache-2.0 License as specified in LICENSE.md.