atoMEC: An open-source average-atom Python code

TL;DR

The paper introduces atoMEC, an open-source Python code for average-atom models that enables efficient and accessible simulations of matter under extreme conditions, promoting community collaboration.

Contribution

We present atoMEC, a new open-source Python implementation of average-atom models, designed to be flexible, transparent, and easily extendable for the scientific community.

Findings

atoMEC provides accurate average-atom calculations with reduced computational costs.

The code facilitates community contributions and transparency in modeling.

Integration with open-source Python packages accelerates development.

Abstract

Average-atom models are an important tool in studying matter under extreme conditions, such as those conditions experienced in planetary cores, brown and white dwarfs, and during inertial confinement fusion. In the right context, average-atom models can yield results with similar accuracy to simulations which require orders of magnitude more computing time, and thus can greatly reduce financial and environmental costs. Unfortunately, due to the wide range of possible models and approximations, and the lack of open-source codes, average-atom models can at times appear inaccessible. In this paper, we present our open-source average-atom code, atoMEC. We explain the aims and structure of atoMEC to illuminate the different stages and options in an average-atom calculation, and to facilitate community contributions. We also discuss the use of various open-source Python packages in atoMEC, which have expedited its development.