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Sustainable Packaging of Quantum Chemistry Software with the Nix Package Manager
  • Markus Kowalewski,
  • Phillip Seeber
Markus Kowalewski
Stockholm University

Corresponding Author:[email protected]

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Phillip Seeber
Friedrich-Schiller-Universit├Ąt Jena
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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.
13 Oct 2021Submitted to International Journal of Quantum Chemistry
15 Oct 2021Submission Checks Completed
15 Oct 2021Assigned to Editor
19 Oct 2021Reviewer(s) Assigned
08 Nov 2021Review(s) Completed, Editorial Evaluation Pending
08 Nov 2021Editorial Decision: Revise Major
25 Nov 20211st Revision Received
26 Nov 2021Submission Checks Completed
26 Nov 2021Assigned to Editor
26 Nov 2021Reviewer(s) Assigned
12 Dec 2021Review(s) Completed, Editorial Evaluation Pending
13 Dec 2021Editorial Decision: Accept
05 May 2022Published in International Journal of Quantum Chemistry volume 122 issue 9. 10.1002/qua.26872