Explore & Run Workflows¶

Quickstart¶

Tip

Most of this guide is for first-time setup. Only steps 7 and 8 are necessary for any subsequent workflow runs.

1. Database Setup¶

Initialize your Simmate database (if you haven't already from the "Initial Setup" guide).

Warning

Running simmate database reset will delete any existing data in your database.

simmate database reset

2. Explore Workflows¶

View a list of all available workflows and explore them interactively:

# List all names
simmate workflows list-all

# Explore documentation and parameters
simmate workflows explore

3. Configure Quantum Espresso (QE)¶

Simmate uses Quantum Espresso for these tutorials. Ensure it is installed and configured:

Option A (Recommended for beginners): Install Docker Desktop and enable Docker in Simmate:
```
simmate config update "quantum_espresso.docker.enable=True"
```
Option B: Install QE manually and ensure pw.x is in your PATH.

4. Load Potentials¶

Download the SSSP pseudopotential library:

simmate-qe setup sssp

5. Test Configuration¶

Verify everything is ready:

simmate config test quantum_espresso

6. Create an Input Structure¶

Create a file named POSCAR (no extension) and add the following coordinates for Sodium Chloride:

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

7. Create a Workflow Config¶

Create a file named example.yaml to define your calculation:

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

8. Run the Workflow¶

Execute the workflow using the YAML file:

simmate workflows run example.yaml

9. Review Results¶

Check the newly created folder (e.g., simmate-task-abcd1234) for a summary of the results:

# View the summary file
cat simmate-task-*/simmate_summary.yaml