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Running a Workflow


This guide covers how to run workflows with a YAML file + the command line. But keep in mind, there are other ways to run your workflows -- such as using the website interface, a python script, or run-quick in the command line.

1. Recap

In the previous sections, we accomplished the following prerequisites for running a workflow:

  • Configured our database for storing results
  • Created a structure file to use as input
  • Selected a workflow to use (static-energy.quantum-espresso.quality00)
  • Selected QE as our DFT software & configured it

Now let's run our workflow!

2. Create a config file

Rather than have super long command with all of our settings, we will write our settings into a YAML file.

The name of our settings file doesn't matter, so we'll just use example.yaml. Create this file and add the following to it:

# in example.yaml
workflow_name: static-energy.quantum-espresso.quality00
structure: POSCAR

3. Submit the workflow

Make sure both your POSCAR file AND example.yaml files are in the same folder as your command-line's working directory. Then start your workflow run with the following command:

simmate workflows run example.yaml

When running the workflow, it creates a new folder (e.g., simmate-task-abcd1234), writes the inputs, runs the calculation, and saves the results to your database.


Depending on your laptop specs, this calculation can take >1 minute to finish.

4. View results

Once you're workflow finishes, you will find additional files in your output folder (e.g., simmate-task-abcd1234). One such file is simmate_summary.yaml, which provides a brief summary of your results:

_DATABASE_TABLE_: StaticEnergy
band_gap: 4.9924
chemical_system: Cl-Na
computer_system: digital-storm
conduction_band_minimum: 4.306
corrections: []
created_at: 2022-09-10 14:32:35.857088+00:00
density: 2.1053060843576104
density_atomic: 0.04338757298280908
directory: /home/jacksund/Documents/spyder_wd/simmate-task-e9tddsyw
energy: -27.25515165
energy_fermi: -0.63610593
energy_per_atom: -3.40689395625
formula_anonymous: AB
formula_full: Na4 Cl4
formula_reduced: NaCl
id: 42
is_gap_direct: true
lattice_stress_norm: 8.428394235089161
lattice_stress_norm_per_atom: 1.0535492793861452
nelements: 2
nsites: 8
run_id: 3a1bd23f-705c-4947-96fa-3740865ed12d
site_force_norm_max: 1.4907796617877505e-05
site_forces_norm: 2.257345786537809e-05
site_forces_norm_per_atom: 2.8216822331722614e-06
spacegroup_id: 225
updated_at: 2022-09-10 14:33:09.419637+00:00
valence_band_maximum: -0.6864
volume: 184.38459332974767
volume_molar: 13.87987468758872
workflow_version: 0.10.0

Different workflows may generate additional files and plots. For instance, electronic-structure workflows compute a band structure and create an image of your final band structure named band_structure.png. These additional files and plots, which vary by workflow, facilitate a quick review of your results.

In the next set of tutorials, we will explore our database and the other data stored in it.

4. Mastering parameters

a. Basic

What if we wanted to modify the directory the workflow is ran in? Don't forget about the simmate workflows explore command, which listed parameters for us. We can use any of these to modify how our workflow runs.

For instance, we can change our folder name (directory). With this, we can update our example.yaml to:

workflow_name: static-energy.quantum-espresso.quality00
structure: POSCAR
directory: my_custom_folder  # OPTIONAL

and re-run:

simmate workflows run example.yaml

b. Advanced

In the previous examples, we provided our input structure as a POSCAR -- but what if we wanted to use a different format? Or use a structure from a previous calculation or the Materials Project database?

When we go to the Parameters documentation, we see that structure input accepts...

  • cif or poscar files
  • pointers to a database entry
  • pointers to a third-party database
  • advanced python objects

For instance, you can try running the following workflow:

workflow_name: tatic-energy.quantum-espresso.quality00
    database_table: MatprojStructure
    database_id: mp-22862

Even though we didn't create a structure file, Simmate fetched one for us from the Materials Project database.