Design flexible node-based workflow for AiiDA calculation.

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  • License: MIT License
  • Author: Xing Wang
  • Tags aiida, workflows
  • Requires: Python >=3.9
  • Provides-Extra: docs, pre-commit, tests
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Project description

AiiDA-WorkGraph

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

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 .

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_workgraph import WorkGraph, task

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

# define multiply task
@task()
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 run the workflow:

from aiida import load_profile

load_profile()

wg.run(inputs = {"add1": {"x": 2, "y": 3}, "multiply1": {"y": 4}})
print("Result of multiply1 is", wg.tasks.multiply1.outputs.result.value)

Web ui

To use the web ui, first install the web ui package:

pip install aiida-workgraph-web-ui

Then, start the web app with the following command:

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

License

MIT

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