The original best practices guide will be split into two documents: the first will gives best practices for running a single calculation (and give details on theory/ system-specific setup), while the second will give best practices for running multiple calculations (with a focus on automation). The first will become version 2.0 of the current guide, while the second will be submitted as a new manuscript.
This document outlines the contents of the second document for multiple calculations. This will also have a focus on methods for automation.
This paper is being developed as a living document, open to changes from the community. You can read more about the concept of writing a paper in the same way one would write software code in the essay "Paper writing as code development". If you have comments or suggestions, we welcome them! Please submit them as issues to this GitHub repository so they can be recorded and given credit for the contribution. Specific changes can be proposed via pull requests.