AiiDA-WorkGraph

Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.

Here is a detailed comparison between the WorkGraph with two AiiDA built-in workflow components.

Aspect	WorkFunction	WorkChain	WorkGraph
Use Case	Short-running jobs	Long-running jobs	Long-running jobs
Checkpointing	`No`	Yes	Yes
Execution order	`Sequential`	`Hybrid Sequential-Parallel`	Directed Acyclic Graph
Non-blocking	`No`	Yes	Yes
Implementation	Easy	`Difficult`	Easy
Dynamic	`No`	`No`	Yes
Ready to Use	Yes	`Need PYTHONPATH`	Yes
Subprocesses Handling	`No`	Launches & waits	Launches & waits
Flow Control	All	`if`, `while`	`if`, `while`, `match`
Termination	`Hard exit`	ExitCode	ExitCode
Data Passing	Direct passing	Context	Link & Context
Output Recording	Limited support	Out & validates	Out
Port Exposing	Limited support	Manual & automatic	Manual

Installation

    pip install aiida-workgraph

To install the latest version from source, first clone the repository and then install using pip:

git clone https://github.com/aiidateam/aiida-workgraph
cd aiida-workgraph
pip install -e .

To install the jupyter widget support you need to in addition build the JavaScript packages:

pip install .[widget]
# build widget
cd aiida_workgraph/widget/
npm install
npm run build
# build web frontend
cd ../../aiida_workgraph/web/frontend/
npm install
npm run build

Documentation

Explore the comprehensive documentation to discover all the features and capabilities of AiiDA Workgraph.

Demo

Visit the Workgraph Collections repository to see demonstrations of how to utilize AiiDA Workgraph for different computational codes.

Examples

Suppose we want to calculate (x + y) * z in two steps. First, add x and y, then multiply the result with z.

from aiida.engine import calcfunction
from aiida_workgraph import WorkGraph

# define add calcfunction
@calcfunction
def add(x, y):
    return x + y

# define multiply calcfunction
@calcfunction
def multiply(x, y):
    return x*y

# Create a workgraph to link the tasks.
wg = WorkGraph("test_add_multiply")
wg.add_task(add, name="add1")
wg.add_task(multiply, name="multiply1")
wg.add_link(wg.tasks["add1"].outputs["result"], wg.tasks["multiply1"].inputs["x"])

Prepare inputs and submit the workflow:

from aiida import load_profile

load_profile()

wg.submit(inputs = {"add1": {"x": 2, "y": 3}, "multiply1": {"y": 4}}, wait=True)
print("Result of multiply1 is", wg.tasks["multiply1"].outputs[0].value)

Start the web app, open a terminal and run:

workgraph web start

Then visit the page http://127.0.0.1:8000/workgraph, you should find a first_workflow WorkGraph, click the pk and view the WorkGraph.

One can also generate the node graph from the process:

verdi node generate pk

Development

Pre-commit and Tests

To contribute to this repository, please enable pre-commit so the code in commits are conform to the standards.

pip install -e .[tests,pre-commit]
pre-commit install

Widget

See the README.md

Web app