MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations

TL;DR

This paper introduces MateriApps LIVE! and MateriApps Installer, tools designed to simplify the setup and scaling of materials science simulations across various computing environments, making them more accessible and easier to troubleshoot.

Contribution

The paper presents new tools that streamline the installation and execution of materials science simulations, addressing environment dependency issues and enhancing usability.

Findings

MateriApps LIVE! enables quick trial of simulations on personal computers.

MateriApps Installer simplifies software installation across multiple systems.

Tools reduce setup time and troubleshooting efforts.

Abstract

In our current era, numerical simulations have become indispensable theoretical and experimental tools for use in daily research activities, particularly in the materials science fields. However, the installation processes for such simulations frequently become problematic because they depend strongly on the device environment, and troubleshooting those processes is a challenging task for beginners. To minimize such difficulties, we created MateriApps LIVE! and MateriApps Installer, which can solve most of the related issues. Specifically, MateriApps LIVE! offers a virtual environment in which users can quickly try out computational materials science simulations on a personal computer while MateriApps Installer provides a comprehensive set of shell scripts for use when installing software on Unix, Linux, macOS, and supercomputer systems. Herein, we provide detailed descriptions of MateriApps LIVE! and MateriApps Installer together with illustrative examples of their use.