Data and software: Stress and heat flux via automatic differentiation

glp-archive

Code and Data for "Stress and heat flux with automatic differentiation"

This repository contains data, code, and related artefacts supporting the following publication (preprint:

Stress and heat flux via automatic differentiation
by Marcel F. Langer, J. Thorben Frank, and Florian Knoop

arXiv:2305.01401

This repository is available at https://github.com/sirmarcel/glp-archive. Selected versions are archived on Zenodo, under doi:10.5281/zenodo.7852530.

Overview

Each subfolder in this repository contains a README.md with additional information. The subfolders are:

results/: Data and code that produced the figures in the manuscript

work/: Computational workflows, models, etc.

infra/: Project-specific infrastructure code

meta/: Scripts for assembling this archive; can be ignored but is retained for transparency.

Related external code

The work in this repository relies on a few tools that the authors maintain separately:

glp implements the quantities discussed in the manuscript

mlff implements the so3krates model

tools.mlff provides tools for the equation of state experiments

These tools were developed during the work in the manuscript. The following versions/tags reflect what was used to obtain results:

glp @ v0.1.0 (tag)

mlff @ v1.0 (branch)

mlff.tools @ v0.0.1

We additionally note that the GK-MD functionality has been factored out into gkx.

Versions

v1.0: arXiv submission v1