\documentclass[10pt]{article}

\usepackage{fullpage}
\usepackage{setspace}
\usepackage{parskip}
\usepackage{titlesec}
\usepackage[section]{placeins}
\usepackage{xcolor}
\usepackage{breakcites}
\usepackage{lineno}
\usepackage{hyphenat}





\PassOptionsToPackage{hyphens}{url}
\usepackage[colorlinks = true,
            linkcolor = blue,
            urlcolor  = blue,
            citecolor = blue,
            anchorcolor = blue]{hyperref}
\usepackage{etoolbox}
\makeatletter
\patchcmd\@combinedblfloats{\box\@outputbox}{\unvbox\@outputbox}{}{%
  \errmessage{\noexpand\@combinedblfloats could not be patched}%
}%
\makeatother


\usepackage{natbib}




\renewenvironment{abstract}
  {{\bfseries\noindent{\abstractname}\par\nobreak}\footnotesize}
  {\bigskip}

\titlespacing{\section}{0pt}{*3}{*1}
\titlespacing{\subsection}{0pt}{*2}{*0.5}
\titlespacing{\subsubsection}{0pt}{*1.5}{0pt}


\usepackage{authblk}


\usepackage{graphicx}
\usepackage[space]{grffile}
\usepackage{latexsym}
\usepackage{textcomp}
\usepackage{longtable}
\usepackage{tabulary}
\usepackage{booktabs,array,multirow}
\usepackage{amsfonts,amsmath,amssymb}
\providecommand\citet{\cite}
\providecommand\citep{\cite}
\providecommand\citealt{\cite}
% You can conditionalize code for latexml or normal latex using this.
\newif\iflatexml\latexmlfalse
\providecommand{\tightlist}{\setlength{\itemsep}{0pt}\setlength{\parskip}{0pt}}%

\AtBeginDocument{\DeclareGraphicsExtensions{.pdf,.PDF,.eps,.EPS,.png,.PNG,.tif,.TIF,.jpg,.JPG,.jpeg,.JPEG}}

\usepackage[utf8]{inputenc}
\usepackage[ngerman,english]{babel}



\usepackage{float}








\begin{document}

\title{Sustainable Packaging of Quantum Chemistry Software with the Nix Package
Manager}



\author[1]{Markus Kowalewski}%
\author[2]{Phillip Seeber}%
\affil[1]{Stockholm University}%
\affil[2]{Friedrich-Schiller-Universität Jena}%


\vspace{-1em}



  
  \date{June 18, 2024}


\begingroup
\let\center\flushleft
\let\endcenter\endflushleft
\maketitle
\endgroup





\selectlanguage{english}
\begin{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.%
\end{abstract}%



\sloppy


\textbf{Hosted file}

\verb`InlinePython.py`  available at \url{https://authorea.com/users/441786/articles/542230-sustainable-packaging-of-quantum-chemistry-software-with-the-nix-package-manager}

\textbf{Hosted file}

\verb`InteractivePythonMEEP.sh`  available at \url{https://authorea.com/users/441786/articles/542230-sustainable-packaging-of-quantum-chemistry-software-with-the-nix-package-manager}

\textbf{Hosted file}

\verb`InteractiveTurbomole.sh`  available at \url{https://authorea.com/users/441786/articles/542230-sustainable-packaging-of-quantum-chemistry-software-with-the-nix-package-manager}

\textbf{Hosted file}

\verb`JupyterShell.nix`  available at \url{https://authorea.com/users/441786/articles/542230-sustainable-packaging-of-quantum-chemistry-software-with-the-nix-package-manager}

\textbf{Hosted file}

\verb`MolecularModellingPin.nix`  available at \url{https://authorea.com/users/441786/articles/542230-sustainable-packaging-of-quantum-chemistry-software-with-the-nix-package-manager}

\textbf{Hosted file}

\verb`MultiUserInstall.sh`  available at \url{https://authorea.com/users/441786/articles/542230-sustainable-packaging-of-quantum-chemistry-software-with-the-nix-package-manager}

\textbf{Hosted file}

\verb`NonInteractiveMolcas.sh`  available at \url{https://authorea.com/users/441786/articles/542230-sustainable-packaging-of-quantum-chemistry-software-with-the-nix-package-manager}

\textbf{Hosted file}

\verb`NWChemSlurm.sh`  available at \url{https://authorea.com/users/441786/articles/542230-sustainable-packaging-of-quantum-chemistry-software-with-the-nix-package-manager}

\selectlanguage{english}
\FloatBarrier
\end{document}

