Basic App Use

Finding & Installing Apps

Core Apps (Pre-installed)

Most official Simmate apps (Vasp, Materials Project, etc.) are pre-installed and registered by default. You can start using their workflows and data immediately.

Custom or Specialized Apps

1. Browse the full list of apps in the Apps tab above.
2. If an app is not in your defaults (see below), follow its specific installation directions.

Restoring Default Apps

By default, Simmate registers its core apps automatically. You can see your active apps under the apps key of your settings. If you've previously removed apps and want to restore the defaults, you can reset your ~/simmate/settings.yaml or manually add them back using simmate config add.

View installed apps

To see which apps are currently registered with your Simmate installation, run:

simmate config show

In the output, your installed app configs are listed under the apps key:

# example output
apps:
- simmate.apps.configs.AflowConfig
- simmate.apps.configs.BaderConfig
- simmate.apps.configs.BcpcConfig
- simmate.apps.configs.CodConfig
- simmate.apps.configs.EvolutionConfig
- simmate.apps.configs.InventoryManagementConfig
- simmate.apps.configs.JarvisConfig
- simmate.apps.configs.MaterialsProjectConfig
- simmate.apps.configs.OqmdConfig
- simmate.apps.configs.PriceCatalogConfig
- simmate.apps.configs.ProjectManagementConfig
- simmate.apps.configs.QuantumEspressoConfig
- simmate.apps.configs.VaspConfig

Uninstall an app

Warning

Removing an app from your settings does not remove its tables from your database.

To uninstall an app, go to your ~/simmate/settings.yaml file and remove the target config(s) from the apps: list.

Accessing tables

Refer to our database guide in the sidebar for in-depth usage.

All of an app's tables and datasets are packaged within its models module (e.g., simmate.apps.example.models). Simmate uses the Django ORM, where a model represents a single database table.

Example

To load the Materials Project structures table:

from simmate.apps.materials_project.models import MatprojStructure

Accessing workflows

Refer to our workflows guide in the sidebar for in-depth usage.

Advanced users can import a workflow class directly rather than using the get_workflow utility. All of an app's workflows are packaged within its workflows module.

Example

static-energy.vasp.mat-proj is converted to StaticEnergy__Vasp__MatProj following our workflow naming conventions. You can import it from:

from simmate.apps.materials_project.workflows import StaticEnergy__Vasp__MatProj