| Name | aiida-workgraph JSON |
| Version |
0.4.10
JSON |
| download |
| home_page | None |
| Summary | Design flexible node-based workflow for AiiDA calculation. |
| upload_time | 2024-12-13 10:42:32 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | None |
| keywords |
aiida
workflows
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# 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.calcfunction
def add(x, y):
return x + y
# define multiply task
@task.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 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.
<img src="docs/source/_static/images/first-workflow.png" />
One can also generate the node graph from the process:
```console
verdi node generate pk
```
<img src="docs/source/_static/images/add_multiply.png"/>
## 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)
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"description": "# AiiDA-WorkGraph\n[](https://badge.fury.io/py/aiida-workgraph)\n[](https://github.com/aiidateam/aiida-workgraph/actions/workflows/ci.yaml)\n[](https://codecov.io/gh/aiidateam/aiida-workgraph)\n[](http://aiida-workgraph.readthedocs.io/)\n\nEfficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, error-resistant, and remote execution capabilities.\n\n\n\n## Installation\n\n```console\n pip install aiida-workgraph\n```\n\nTo install the latest version from source, first clone the repository and then install using `pip`:\n\n```console\ngit clone https://github.com/aiidateam/aiida-workgraph\ncd aiida-workgraph\npip install -e .\n```\n\n\n## Documentation\nExplore the comprehensive [documentation](https://aiida-workgraph.readthedocs.io/en/latest/) to discover all the features and capabilities of AiiDA Workgraph.\n\n## Demo\nVisit the [Workgraph Collections repository](https://github.com/superstar54/workgraph-collections) to see demonstrations of how to utilize AiiDA Workgraph for different computational codes.\n\n## Examples\nSuppose we want to calculate ```(x + y) * z ``` in two steps. First, add `x` and `y`, then multiply the result with `z`.\n\n```python\nfrom aiida_workgraph import WorkGraph, task\n\n# define add task\n@task.calcfunction\ndef add(x, y):\n return x + y\n\n# define multiply task\n@task.calcfunction\ndef multiply(x, y):\n return x*y\n\n# Create a workgraph to link the tasks.\nwg = WorkGraph(\"test_add_multiply\")\nwg.add_task(add, name=\"add1\")\nwg.add_task(multiply, name=\"multiply1\")\nwg.add_link(wg.tasks.add1.outputs.result, wg.tasks.multiply1.inputs.x)\n\n```\n\nPrepare inputs and run the workflow:\n\n```python\nfrom aiida import load_profile\n\nload_profile()\n\nwg.run(inputs = {\"add1\": {\"x\": 2, \"y\": 3}, \"multiply1\": {\"y\": 4}})\nprint(\"Result of multiply1 is\", wg.tasks.multiply1.outputs.result.value)\n```\n## Web ui\nTo use the web ui, first install the web ui package:\n```console\npip install aiida-workgraph-web-ui\n```\nThen, start the web app with the following command:\n```console\n\nworkgraph web start\n```\n\nThen visit the page http://127.0.0.1:8000/workgraph, you should find a `first_workflow` WorkGraph, click the pk and view the WorkGraph.\n\n<img src=\"docs/source/_static/images/first-workflow.png\" />\n\n\nOne can also generate the node graph from the process:\n```console\nverdi node generate pk\n```\n\n<img src=\"docs/source/_static/images/add_multiply.png\"/>\n\n\n## Development\n\n### Pre-commit and Tests\nTo contribute to this repository, please enable pre-commit so the code in commits are conform to the standards.\n```console\npip install -e .[tests,pre-commit]\npre-commit install\n```\n\n## License\n[MIT](http://opensource.org/licenses/MIT)\n\n",
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