Here, we describe how to use various workflow tools. These are particularly valuable when orchestrating large numbers of calculations, especially when the workflow is composed of multiple jobs and may even be dynamic. There are hundreds of workflow tools, all of which have their own benefits and problems. We will describe only a few here that are most relevant to our group.
Are you running many expensive DFT calculations or other simulations on Slurm? Or how about multi-step, complex simulation workflows that you would like to have orchestrated in the background? If so, we currently recommend using 👷Jobflow + Jobflow-Remote, which is a workflow orchestration tool developed as part of the Materials Project software stack.