Workflow Engine Setup¶

Using a workflow engine is a crucial component for scaling up quacc calculations in a high-throughput setting. We describe the necessary installation steps here for the workflow manager of your choosing.

Picking a Workflow Engine

If you don't want to use a workflow engine or are just starting out, you can simply skip this section.

For a comparison of the different compatible workflow engines, refer to the Workflow Engines Overview section.

CovalentDaskParslPrefectRedunJobflow

Installation

To install Covalent, run

pip install quacc[covalent]

Starting the Server

Covalent uses a server to dispatch and store calculation details and results. To start the server, simply run covalent start in your terminal. It will return a URL (usually http://localhost:48008) that you can use to access the Covalent dashboard, which is shown below.

Covalent UI

Tip

Once you start scaling up your calculations, we recommend hosting the Covalent server on a dedicated machine or using Covalent Cloud. Refer to the Covalent Deployment Guide for details.

For NERSC Users

If you are using Perlmutter at NERSC, you will need to adjust the Covalent configuration directory because the home directory does not support file locking:

~/.bashrc

export COVALENT_CONFIG_DIR="$SCRATCH/.config/covalent"

Installation

To install Dask, run the following:

pip install quacc[dask]

Installation

To install Parsl, run the following:

pip install quacc[parsl]

Parsl has many configuration options, which we will cover later in the documentation.

Installation

To install Prefect, run the following:

pip install quacc[prefect]

To connect to Prefect Cloud, run the following as well:

prefect cloud login

Prefect has many configuration options. For instance, you can store the quacc logs in the UI as follows:

prefect config set PREFECT_LOGGING_EXTRA_LOGGERS=quacc

Installation

To install Redun, run the following:

pip install quacc[redun]

Installation

To install Jobflow with support for FireWorks, run the following:

pip install quacc[jobflow]

MongoDB Setup

Jobflow and FireWorks both require the use of a database (most commonly a MongoDB instance) to store calculation results.

Tip

If it is not possible to use MongoDB, you can use a variety of other data store options available within the maggma package, including a MontyStore that solely relies on the local filesystem.

Jobflow DB Setup

If you plan to use Jobflow to write your workflows, you will need to make a jobflow.yaml file. This file will generally be formatted like the example below. Fill in the fields with the appropriate values for your MongoDB cluster, which is where all your calculation inputs and outputs will be stored.

jobflow.yaml

JOB_STORE:
  docs_store:
    type: MongoStore
    host: <host name>
    port: 27017
    username: <username>
    password: <password>
    database: <database name>
    collection_name: <collection name>

MongoDB Atlas

If you are using a URI (as is common with MongoDB Atlas), then you will instead have a jobflow.yaml file that looks like the example below. Here, you will put the full URI in the host field. The username and password are part of the URI and so should not be included elsewhere in the YAML file.

jobflow.yaml

JOB_STORE:
  docs_store:
    type: MongoStore
    host: <URI>
    port: 27017
    database: <database name>
    collection_name: <collection name>

You will then need to define a JOBFLOW_CONFIG_FILE environment variable pointing to the file you made. For instance, in your ~/.bashrc file, add the following line:

export JOBFLOW_CONFIG_FILE="/path/to/my/jobflow.yaml"

FireWorks Setup

If you plan to use FireWorks to dispatch your Jobflow workflows, you will also need to make a few configuration files: FW_config.yaml, my_fworker.yaml, my_launchpad.yaml, and my_qadapter.yaml. To begin, make a directory called fw_config where you will store the four files described in greater detail below. The directory structure will look like the following:

fw_config
├── FW_config.yaml
├── my_fworker.yaml
├── my_launchpad.yaml
└── my_qadapter.yaml

FW Config File

For the FW_config.yaml, you can use the following template. Make sure to update the path to the fw_config folder where the file resides.

FW_config.yaml

CONFIG_FILE_DIR: </path/to/fw_config>
QUEUE_UPDATE_INTERVAL: 2

You will also need to define a FW_CONFIG_FILE environment variable pointing to the FW_config.yaml file you made. For instance, in your ~/.bashrc file, add the following line:

export FW_CONFIG_FILE="/path/to/config/fw_config/FW_config.yaml"

FWorker

For the my_fworker.yaml, you can use the following template. You do not need to make any modifications.

my_fworker.yaml

name: quacc_fworker
category: ""
query: "{}"

Launchpad

For the my_launchpad.yaml, you can use the following template. Replace the entries in <> with the appropriate values for your Mongo database.

my_launchpad.yaml

host: <host name>
port: 27017
name: <database name>
username: <username>
password: <password>
logdir: null
strm_lvl: DEBUG
user_indices: []
wf_user_indices: []

MongoDB Atlas

If you are accessing your MongoDB via a URI (e.g. as with MongoDB Atlas), then you will use the following my_launchpad.yaml template instead.

my_launchpad.yaml

host: <URI>
port: 27017
name: <database name>
uri_store: true
logdir: null
strm_lvl: DEBUG
user_indices: []
wf_user_indices: []

QAdapter

Assuming you plan to use a queuing system for your compute jobs, you will need to make a my_qadapter.yaml file. For this, you will need to follow the instructions in the FireWorks documentation for your specific job scheduling system. An example my_qadapter.yaml file is shown below for Slurm.

my_qadapter.yaml

_fw_name: CommonAdapter
_fw_q_type: SLURM
rocket_launch: rlaunch -w </path/to/fw_config/my_fworker.yaml> singleshot
nodes: 1
walltime: 00:30:00
account: <account>
job_name: quacc_firework
qos: regular
pre_rocket: |
            conda activate MyEnv
            module load MyModuleName
            export MyEnvVar=MyEnvValue

In the above example, you would need to change the path in the rocket_launch field to the correct path to your my_fworker.yaml. The nodes, walltime, account, and qos are the corresponding parameters for your queuing system. Finally, anything in the pre_rocket field will be executed before the job begins running. It is a good place to load modules and set environment variables. A representative example has been provided above.

Database Initialization

Danger

Running lpad reset will clear your FireWorks launchpad, so only use this command if you are a new user.

To check that FireWorks can connect to your database, run lpad reset if this is your first time using FireWorks.

Quacc Settings

Finally, since FireWorks will create unique folders of its own for each job, you can disable quacc's handling of directory management as follows:

quacc set CREATE_UNIQUE_DIR False