Data and software: Stress and heat flux via automatic differentiation

<h4><strong>glp-archive</strong></h4><h2><strong>Code and Data for "Stress and heat flux with automatic differentiation"</strong></h2><p>This repository contains data, code, and related artefacts supporting the following publication (<a href="https://arxiv.org/abs/2305.01401">preprint</a>):</p><p>Stress and heat flux via automatic differentiation</p><p>by Marcel F. Langer, J. Thorben Frank, and Florian Knoop</p><p><i>J. Chem. Phys.</i> 159, 174105 (2023) <a href="https://doi.org/10.1063/5.0155760">doi:10.1063/5.0155760</a></p><p>This repository is available at <a href="https://github.com/sirmarcel/glp-archive">https://github.com/sirmarcel/glp-archive</a>. Selected versions are archived on Zenodo, under <a href="https://doi.org/10.5281/zenodo.7852529">doi:10.5281/zenodo.7852529</a>.</p><h2><strong>Overview</strong></h2><p>Each subfolder in this repository contains a README.md with additional information. The subfolders are:</p><ul><li>results/: Data and code that produced the figures in the manuscript</li><li>work/: Computational workflows, models, etc.</li><li>infra/: Project-specific infrastructure code</li><li>meta/: Scripts for assembling this archive; can be ignored but is retained for transparency.</li></ul><h2><strong>Related external code</strong></h2><p>The work in this repository relies on a few tools that the authors maintain separately:</p><ul><li><a href="https://github.com/sirmarcel/glp">glp</a> implements the quantities discussed in the manuscript</li><li><a href="http://github.com/thorben-frank/mlff">mlff</a> implements the so3krates model</li><li><a href="https://github.com/flokno/tools.mlff">tools.mlff</a> provides tools for the equation of state experiments</li></ul><p>These tools were developed during the work in the manuscript. The following versions/tags reflect what was used to obtain results:</p><ul><li>glp @ v0.1.0 (tag)</li><li>mlff @ v1.0 (branch)</li><li>mlff.tools @ v0.0.1</li></ul><p>We additionally note that the GK-MD functionality has been factored out into <a href="https://github.com/sirmarcel/gkx">gkx</a>.</p><h2><strong>Versions</strong></h2><ul><li>v1.1: published version, archived at <a href="https://doi.org/10.5281/zenodo.8406532">doi:10.5281/zenodo.8406532</a></li><li>v1.0: arXiv submission v1, archived at <a href="https://doi.org/10.5281/zenodo.7852530">doi:10.5281/zenodo.7852530</a></li></ul>