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The 4 stages of a workflow


For the full tutorial, you will start on your local computer, even if you don't have VASP installed. By the end of the tutorial, you will have switched to a computer with VASP (likely a remote university or federal supercomputer).

the 4 key stages

Before running any workflows, it is important to understand what's happening behind the scenes. All workflows carry out four steps:

  • configure: chooses our desired settings for the calculation (such as VASP's INCAR settings)
  • schedule: decides whether to run the workflow immediately or send off to a job queue (e.g. SLURM, PBS, or remote computers)
  • execute: writes our input files, runs the calculation (e.g. VASP), and checks the results for errors
  • save: saves the results to our database

changing each stage

There are many different scenarios where we may want to change the behavior of these steps. For example, what if I want to execute on a remote computer instead of my local one? Or if I want to save results to a cloud database that my entire lab shares? These can be configured easily, but because they require extra setup, we will save them for a later tutorial.

simmate defaults

For now, we just want to run a workflow using Simmate's default settings. Without setting anything up, here is what Simmate will do:

  • configure: take the default settings from the workflow you request
  • schedule: decides that we want to run the workflow immediately
  • execute: runs the calculation directly on our local computer
  • save: saves the results on our local computer

check-list before running workflows

Before we can actually run a workflow, we must:

  • tell Simmate where our VASP files are
  • set up our database so results can be saved
  • select a structure for our calculation

The next three sections will address each of these requirements.