eminus -- Pythonic electronic structure theory

TL;DR

Eminus is an open-source Python-based electronic structure software designed for flexibility, modularity, and community-driven development, facilitating research in areas like warm dense matter and machine learning.

Contribution

It introduces a modular, customizable electronic structure package that aligns practical implementation with theoretical formulations using Python.

Findings

Provides an extendable, flexible software framework

Enables community review and modification of source code

Facilitates research workflows in electronic structure theory

Abstract

In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea offers the advantage of having a source code base that can be reviewed and modified by the community. However, practical implementations can often diverge significantly from their theoretical counterpart. Leveraging the efforts of recent theoretical formulations and the features of Python, we try to mitigate these problems. We present eminus, an education- and development-friendly electronic structure package designed for convenient and customizable workflows, yet built with intelligible and modular implementations.