Policy-guided Monte Carlo on general state spaces: Application to glass-forming mixtures

This dataset is associated with "Policy-guided Monte Carlo on general state spaces: Application to glass-forming mixtures" by L. Galliano, R. Rende and D. Coslovich. It includes data and workflow to reproduce the figures of the manuscript.

Requirements

A working installation of Julia (tested with version 1.10.4) is the only software required for this workflow. You can install Julia by following the instructions on the Julia website.

Dataset

Some of the simulations for this project ran for more than a week on a cluster. The Trajectories folder contains results from these simulations, which are necessary to reproduce the figures in the paper. Each folder includes a summary file detailing the simulation parameters and other files containing measured quantities such as potential energy, average acceptance, and parameter values. These folders also contain results from postprocessing the original simulation trajectories carried out with atooms-postprocessing.

Instructions

To fully reproduce the analysis from postprocessed data, use the convenience script make at the root of the data set:

./make all

This comprises two main steps:

• ./make setup will set up the software environment by checking the Julia installation and installing the required packages in a virtual environment.
• ./make workflow will execute the scripts to perform the workflow from the preprocessed trajectory files in the Trajectories folder.

There is also a ./make clean option, which uninstalls the virtual environment and removes the results of the workflow.

Notes

• Figure 3: This figure is the result of a two-dimensional simulation that requires the complete Policy-guided Monte Carlo code. Consequently, it is not reproduced by this workflow.
• Figure formats: The Julia scripts generate figures in SVG format. After producing the figures, you can use the ./make pdf option to convert them to PDF files. This option requires a working installation of Inkscape, which can be downloaded from Inkscape website

Changelog

• 1.0.0: initial submission