Sustainable Packaging of Quantum Chemistry Software with the Nix Package Manager

TL;DR

This paper presents a method using the Nix package manager to simplify and make the installation of quantum chemistry software reproducible and independent of system updates, enhancing scientific reproducibility.

Contribution

The paper introduces a reproducible, OS-update-independent approach for installing quantum chemistry software using Nix, streamlining setup and ensuring reproducibility.

Findings

Installation process is simplified and standardized.

Software reproducibility is improved across system updates.

Build recipes enable easy sharing and reproduction of software environments.

Abstract

The installation of quantum chemistry software packages is commonly done manually and can be a time-consuming and complicated process. An update of the underlying Linux system requires a reinstallation in many cases and can quietly break software installed on the system. In this paper, we present an approach that allows for an easy installation of quantum chemistry software packages, which is also independent of operating system updates. The use of the Nix package manager allows building software in a reproducible manner, which allows for a reconstruction of the software for later reproduction of scientific results. The build recipes that are provided can be readily used by anyone to avoid complex installation procedures.