Sustainable Packaging of Quantum Chemistry Software with the Nix Package Manager

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.

References in corpus (8)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Array Programming with NumPy
• CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
• NWChem: Past, Present, and Future
• SIESTA: recent developments and applications
• Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
• BAGEL: Brilliantly Advanced General Electronic-structure Library
• PCMSolver: an Open-Source Library for Solvation Modeling

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• Extending the Tavis-Cummings model for molecular ensembles -- Exploring the effects of dipole self energies and static dipole moments
• Disentangling collective coupling in vibrational polaritons with double quantum coherence spectroscopy
• The role of dark polariton states for electronic strong coupling in molecules
• Enhanced photoisomerization with hybrid metallodielectric cavities based on mode interference
• Simulating Nonadiabatic Dynamics in Benzophenone: Tracing Internal Conversion Through Photoelectron Spectra
• eminus -- Pythonic electronic structure theory