https://github.com/aiidateam/aiida-workgraph
Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.
https://github.com/aiidateam/aiida-workgraph
aiida database materials-science nodetree provenance-tracking science workflow
Last synced: about 2 months ago
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Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.
- Host: GitHub
- URL: https://github.com/aiidateam/aiida-workgraph
- Owner: aiidateam
- License: mit
- Created: 2023-07-27T13:04:59.000Z (almost 2 years ago)
- Default Branch: main
- Last Pushed: 2025-03-31T16:38:16.000Z (2 months ago)
- Last Synced: 2025-04-13T04:07:03.253Z (about 2 months ago)
- Topics: aiida, database, materials-science, nodetree, provenance-tracking, science, workflow
- Language: Python
- Homepage: https://aiida-workgraph.readthedocs.io/en/latest/
- Size: 3.89 MB
- Stars: 10
- Watchers: 4
- Forks: 8
- Open Issues: 67
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# AiiDA-WorkGraph
[](https://badge.fury.io/py/aiida-workgraph)
[](https://github.com/aiidateam/aiida-workgraph/actions/workflows/ci.yaml)
[](https://codecov.io/gh/aiidateam/aiida-workgraph)
[](http://aiida-workgraph.readthedocs.io/)
Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, error-resistant, and remote execution capabilities.
## Installation
```console
pip install aiida-workgraph
```
To install the latest version from source, first clone the repository and then install using `pip`:
```console
git clone https://github.com/aiidateam/aiida-workgraph
cd aiida-workgraph
pip install -e .
```
## Documentation
Explore the comprehensive [documentation](https://aiida-workgraph.readthedocs.io/en/latest/) to discover all the features and capabilities of AiiDA Workgraph.
## Demo
Visit the [Workgraph Collections repository](https://github.com/superstar54/workgraph-collections) 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`.
```python
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:
```python
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:
```console
pip install aiida-workgraph-web-ui
```
Then, start the web app with the following command:
```console
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:
```console
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.
```console
pip install -e .[tests,pre-commit]
pre-commit install
```
## License
[MIT](http://opensource.org/licenses/MIT)