Custom Apps Quickstart

This page provides a concise summary of creating a custom app, workflows, and database tables in Simmate.

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1. Create and Register an App

# Create a new app project
simmate start-project my_project

# Update project name in pyproject.toml and renaming folder/apps.py
# (See 'Create a Custom App' page for details)

# Install the app
cd my_project
pip install -e .

# Register the app
simmate config add "example_app.apps.ExampleAppConfig"

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2. Define a Custom Table

In models.py:

from simmate.database.base_data_types import Structure, Calculation, table_column

class MyResultTable(Structure, Calculation):
    custom_field = table_column.FloatField()
    output_energy = table_column.FloatField(null=True, blank=True)

Apply changes:

simmate database update

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3. Create a Custom Workflow

In workflows.py:

from simmate.workflows import Workflow
from example_app.models import MyResultTable

class My__Custom__Workflow(Workflow):
    database_table = MyResultTable

    @staticmethod
    def run_config(structure, custom_field, **kwargs):
        # ... logic ...
        return {"output_energy": -12.34}

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4. Run the Workflow

from example_app.workflows import My__Custom__Workflow

My__Custom__Workflow.run(structure="POSCAR", custom_field=1.0)

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5. Search Results

from example_app.models import MyResultTable

# Filter by structure properties or custom fields
results = MyResultTable.objects.filter(natoms__gt=10).all()
df = results.to_dataframe()