Freezing, melting and the onset of glassines in binary mixtures

This dataset is associated with "Freezing, melting and the onset of glassiness in binary mixtures", by D. Coslovich, L. Costigliola, L. Galliano [https://arxiv.org/abs/2406.04921]. It includes data and workflow to fully reproduce the simulations, analysis, manuscript figures and supplementary material.

To reproduce the figures, download and extract the package find_onset.tar.gz, then execute

./make setup./make figures

This will recreate the figures under figures/. Do not worry about warnings. However, if the setup command fails because of missing dependencies, read the file project document below and check the requirements, or download the docker image docker.tar.gz and run the same commands within a container. If the figures command fails because of issues with LaTeX, execute

LATEX=false ./make figures

To check the status of the full workflow, download the raw data package data.tar.gz (containing the trajectory files), extract it in the project folder and execute

./make status

To reproduce the entire workflow, remove the cache and data, and run the workflow again

rm -rf .pantarei data./make workflow

It will take about 2000h, but most of the calculations are embarassingly parallel (suitable for a small cluster).

For full details, check out the project web page or the project document project.pdf.

Note: make sure you have enough free space on your disk to download and extract the packages. The required disk space for project package is about 2 Gb (1.4 Gb once the tar.gz file is removed); the one for the raw data package is about 80 Gb (39 Gb once the tar.gz file is removed).

Changelog:

1.0.0: initial submission

1.0.1: fix issue with core.scratch()