Basic App Use

Finding & Installing Apps

1. Browse the full list in the Apps tab above

2. Follow the installation directions for each app you would like to use

Install all available apps

Danger

This guide is not yet available. For now, go through each app installation one at a time. We will eventually add a guide on how to install all of them at once, which will help advanced users setup productions systems quickly.

View installed apps

Run the command:

simmate config show

And in the output, your list of installed app configs will be shown under the apps key:

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

Uninstall an app

Warning

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

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 basic use.

All of an app's tables and datasets are packaged within its models module, such as simmate.apps.example.models. This is because Simmate uses Django ORM under the hood, and following with their terminology, a model is effectively the definition of a single database table.

Example

We can then load the Materials Project structures table from simmate.apps.materials_project.models:

from simmate.apps.materials_project.models import MatprojStructure

Accessing workflows

refer to our workflows guide in the sidebar for basic use.

In addition, advanced python users may choose to import a workflow directly (rather than use the get_workflow utility). All of an app's workflows are packaged within its workflow module, such as simmate.apps.example.workflows.

Example

static-energy.vasp.mat-proj is converted to StaticEnergy__Vasp__MatProj following our workflow naming conventions. We can then pull this workflow class from simmate.apps.materials_project.workflows:

from simmate.apps.materials_project.workflows import StaticEnergy__Vasp__MatProj