Explore & Run Workflows

Quick Start

Tip

The majority of this guide covers initial setup for first-time users. For subsequent workflow runs, only steps 8-10 are necessary.

1. Initialize your Simmate database, which will be created at ~/simmate/my_env-database.sqlite3 and where my_env is the name of your active conda environment:

   simmate database reset
   

2. Create a structure file for sodium chloride, which we will use to practice calculations. Name it POSCAR and fill it with the following content:

   Na1 Cl1
   1.0
   3.485437 0.000000 2.012318
   1.161812 3.286101 2.012318
   0.000000 0.000000 4.024635
   Na Cl
   1 1
   direct
   0.000000 0.000000 0.000000 Na
   0.500000 0.500000 0.500000 Cl
   

3. Use the following command to view a list of all available workflows:

   simmate workflows list-all
   

4. Learn about all workflows interactively with the following command:

   simmate workflows explore
   

   Note

   There are a variety of software options for QM, DFT, or other analyses (e.g., VASP, Abinit, QE, LAMMPS, etc.). In this tutorial, we will use Quantum Espresso because we have Docker images for those who don't have it installed. If you prefer another program, check the Apps section in our guides for specific instructions.

5. Make sure you have Quantum Espresso (QE) installed using one of two options:

   • (for beginners) Install Docker-Desktop. Then run the following command:

     simmate config update "quantum_espresso.docker.enable=True"
     

   • (for experts) Install QE using offical guides and make sure pw.x is in the path

     Tip

     If you choose Docker and need help, see our guides here for installation and common errors.

6. To run calculations with QE, we need psuedopotentials. Simmate helps load these from the popular SSSP library:

   simmate-qe setup sssp
   

7. Make sure QE is fully configured and ready to use:

   simmate config test quantum_espresso
   

8. With everything configured, you can submit your workflow using the website interface, command-line, or Python. Here, we'll use a settings file in YAML format. Create a file named example.yaml with the following content:

   workflow_name: static-energy.quantum-espresso.quality00
   structure: POSCAR
   

9. Run the workflow configuration file we just created:

   simmate workflows run example.yaml
   

10. The run will create a new folder (e.g. simmate-task-abcd1234) for your run. Inside, you'll find files named simmate_metadata.yaml and simmate_summary.yaml which contain some quick information. Some workflows (like band-structure calculations) will also generate plots for you.

    Tip

    While the plots and summary files are useful for quick testing, more detailed information is stored in our database. We'll cover how to access your database in a subsequent tutorial.