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Setup and Storing Results

Here, we describe how to set up quacc with a database of your choosing.

For a given recipe, you can have quacc automatically store the final output summaries in your desired database by defining a Maggma data store in the STORE quacc setting.

For instance, let's pretend you have decided to make a MongoStore be your database of choice. Instantiating that class might look like the following

from maggma.stores import MongoStore

store = MongoStore(
    database="my_db_name",
    collection_name="my_collection_name",
    username="my_username",
    password="my_password",
    host="my_hostname",
    port=27017,
)

To replicate the same behavior, simply specify the STORE setting in your ~/.quacc.yaml file using the class as the name of the Store and all arguments provided as key-value pairs.

~/.quacc.yaml
STORE:
  MongoStore:
    database: my_db_name
    collection_name: my_collection_name
    username: my_username
    password: my_password
    host: my_hostname
    port: 27017
How to Manually Upload to a Data Store

If you would prefer to store results in your database manually (perhaps because you are limited in terms of how much data you can store), you can use the quacc.wflow_tools.db.results_to_db function, as shown in the example below.

from maggma.stores import MongoStore
from quacc.wflow_tools.db import results_to_db

# Let `results` be an output (or list of outputs) from quacc recipes

# Define your database details
store = MongoStore(
    database="my_db_name",
    collection_name="my_collection_name",
    username="my_username",
    password="my_password",
    host="my_hostname",
    port=27017,
)

# Store the results
results_to_db(store, results)

Covalent automatically stores all the inputs and outputs in an SQLite database, which you can find at the "db_path" when you run covalent config, and the results can be queried using the ct.get_result(<dispatch ID>) syntax.

To use a database with Prefect, read the Database section of the Prefect documentation as well as how to persist results.

If you are using Jobflow to construct your workflows, it will automatically store the results in the database you defined during the setup process. No additional steps are needed.