Exploring Available Workflows¶

Accessing All Workflows¶

Simmate can be used to compute a material's energy, structure, or properties. For each of these needs, we have preconfigured workflows. You can access all of these via the simmate workflows command.

To view all available workflows, run:

simmate workflows list-all

The output will resemble the following:

These are the workflows that have been registered:
        (01) customized.vasp.user-config
        (02) diffusion.vasp.neb-all-paths-mit
        (03) diffusion.vasp.neb-from-endpoints-mit
        (04) diffusion.vasp.neb-from-images-mit
        (05) diffusion.vasp.neb-single-path-mit
        (06) dynamics.vasp.matproj
        (07) dynamics.vasp.mit
        (08) dynamics.vasp.mvl-npt
        (09) electronic-structure.vasp.matproj-full
  ... << additional workflows truncated for brevity >>

Note

All workflows are named using the format {type}.{app}.{preset}:

type: The type of property/analysis
app: The program(s) used in the workflow
preset: The name of settings/preset used

Understanding a Workflow¶

Next, use the explore command for a more interactive way to view the available workflows.

simmate workflows explore

When prompted, select a workflow type or a specific preset. A description of the chosen workflow will be displayed at the end.

For example, here's the output of the relaxation.vasp.staged workflow, frequently used in our evolutionary search algorithm. This output was obtained by running simmate workflows explore, selecting relaxation, then vasp, and then staged:

===================== relaxation.vasp.staged =====================


Description:

Runs a series of increasing-quality relaxations and then finishes with a single static energy calculation.

This workflow is most useful for randomly-created structures or extremely large supercells. More precise relaxations+energy calcs should be done
afterwards because ettings are still below MIT and Materials Project quality.


Parameters:

REQUIRED PARAMETERS
--------------------
- structure

OPTIONAL PARAMETERS (+ their defaults):
---------------------------------------
- command: null
- source: null
- directory: null
- run_id: null
- compress_output: false

*** 'null' indicates the parameter is set with advanced logic

To understand each parameter, you can read through our parameter docs, which give full descriptions and examples.


==================================================================

Understanding Parameters¶

In the above message, there's a reference to our Parameter docs. You can access this page by clicking the Parameters section at the top of this webpage (or click here).

This page provides a comprehensive list of ALL parameters for ALL workflows. If you want to learn more about a specific input, this is your go-to resource.

Choosing a Workflow for Practice¶

For the remainder of this tutorial, we will use the static-energy.quantum-espresso.quality00 workflow, which performs a basic static energy calculation.

Take a look at this workflow using simmate workflows explore before moving on.