| Name | aiida-worktree JSON |
| Version |
0.1.8
JSON |
| download |
| home_page | None |
| Summary | Design flexible node-based workflow for AiiDA calculation. |
| upload_time | 2024-04-19 05:22:27 |
| 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.
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| coveralls test coverage |
No coveralls.
|
# AiiDA-WorkTree
[](https://badge.fury.io/py/aiida-worktree)
[](https://github.com/superstar54/aiida-worktree/actions/workflows/ci.yaml)
[](http://aiida-worktree.readthedocs.io/)
Provides the third workflow component: `WorkTree`, to design flexible node-based workflows using AiiDA.
In AiiDA, there are two workflow components: `workfunction` and `WorkChain`. Workfunction is easy to implement but it does not support automatic checkpointing, which is important for long-running calculations. Workchain supports automatic checkpointing but it is difficult to implement and also not as flexible as the `workfunction`. AiiDA-WorkTree provides the third component: `WorkTree`. It is easy to implement and supports automatic checkpointing. It is also flexible and can be used to design complex workflows.
Here is a detailed comparison between the ``WorkTree`` with two AiiDA built-in workflow components.
| Aspect | WorkFunction | WorkChain | WorkTree |
| ------------------------ | ---------------------- | ----------------------------- | ---------------------- |
| 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
```console
pip install aiida-worktree
```
To install the latest version from source, first clone the repository and then install using `pip`:
```console
git clone https://github.com/superstar54/aiida-worktree
cd aiida-worktree
pip install -e .
```
In order to use the widget, you also need to run:
```console
cd aiida_worktree/widget/
npm install
npm run build
```
## Documentation
Check the [docs](https://aiida-worktree.readthedocs.io/en/latest/) and learn about the features.
## Examples
Create calcfunction nodes:
```python
from aiida_worktree import node
# define add calcfunction node
@node.calcfunction()
def add(x, y):
return x + y
# define multiply calcfunction node
@node.calcfunction()
def multiply(x, y):
return x*y
```
Create a worktree to link the nodes.
```python
from aiida_worktree import WorkTree
from aiida import load_profile
from aiida.orm import Int
load_profile()
wt = WorkTree("test_add_multiply")
wt.nodes.new(add, name="add1", x=Int(2.0), y=Int(3.0))
wt.nodes.new(multiply, name="multiply1", y=Int(4.0))
wt.links.new(wt.nodes["add1"].outputs[0], wt.nodes["multiply1"].inputs["x"])
wt.submit(wait=True)
```
Start the web app, open a terminal and run:
```console
worktree web start
```
Then visit the page http://127.0.0.1:8000/worktree, you should find a `first_workflow` Worktree, click the pk and view the WorkTree.
<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
```
### Web app
See the [README.md](https://github.com/superstar54/aiida-worktree/blob/main/aiida_worktree/web/README.md)
### Build and publish
Build package:
```console
pip install build
python -m build
```
Upload to PyPI:
```console
pip install twine
twine upload dist/*
```
## License
[MIT](http://opensource.org/licenses/MIT)
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"description": "# AiiDA-WorkTree\n[](https://badge.fury.io/py/aiida-worktree)\n[](https://github.com/superstar54/aiida-worktree/actions/workflows/ci.yaml)\n[](http://aiida-worktree.readthedocs.io/)\n\nProvides the third workflow component: `WorkTree`, to design flexible node-based workflows using AiiDA.\n\nIn AiiDA, there are two workflow components: `workfunction` and `WorkChain`. Workfunction is easy to implement but it does not support automatic checkpointing, which is important for long-running calculations. Workchain supports automatic checkpointing but it is difficult to implement and also not as flexible as the `workfunction`. AiiDA-WorkTree provides the third component: `WorkTree`. It is easy to implement and supports automatic checkpointing. It is also flexible and can be used to design complex workflows.\n\n\nHere is a detailed comparison between the ``WorkTree`` with two AiiDA built-in workflow components.\n\n\n| Aspect | WorkFunction | WorkChain | WorkTree |\n| ------------------------ | ---------------------- | ----------------------------- | ---------------------- |\n| Use Case | Short-running jobs | Long-running jobs | Long-running jobs |\n| Checkpointing | ``No`` | Yes | Yes |\n| Execution order | ``Sequential`` | ``Hybrid Sequential-Parallel``| Directed Acyclic Graph |\n| Non-blocking | ``No`` | Yes | Yes |\n| Implementation | Easy | ``Difficult`` | Easy |\n| Dynamic | ``No`` | ``No`` | Yes |\n| Ready to Use | Yes | ``Need PYTHONPATH`` | Yes |\n| Subprocesses Handling | ``No`` | Launches & waits | Launches & waits |\n| Flow Control | All | `if`, `while` | `if`, `while`, `match` |\n| Termination | ``Hard exit`` | ExitCode | ExitCode |\n| Data Passing | Direct passing | Context | Link & Context |\n| Output Recording | Limited support | Out & validates | Out |\n| Port Exposing | Limited support | Manual & automatic | Manual |\n\n\n\n## Installation\n\n```console\n pip install aiida-worktree\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/superstar54/aiida-worktree\ncd aiida-worktree\npip install -e .\n```\nIn order to use the widget, you also need to run:\n```console\ncd aiida_worktree/widget/\nnpm install\nnpm run build\n```\n\n## Documentation\nCheck the [docs](https://aiida-worktree.readthedocs.io/en/latest/) and learn about the features.\n\n## Examples\n\nCreate calcfunction nodes:\n\n```python\nfrom aiida_worktree import node\n\n# define add calcfunction node\n@node.calcfunction()\ndef add(x, y):\n return x + y\n\n# define multiply calcfunction node\n@node.calcfunction()\ndef multiply(x, y):\n return x*y\n\n```\n\nCreate a worktree to link the nodes.\n\n```python\nfrom aiida_worktree import WorkTree\nfrom aiida import load_profile\nfrom aiida.orm import Int\nload_profile()\n\n\nwt = WorkTree(\"test_add_multiply\")\nwt.nodes.new(add, name=\"add1\", x=Int(2.0), y=Int(3.0))\nwt.nodes.new(multiply, name=\"multiply1\", y=Int(4.0))\nwt.links.new(wt.nodes[\"add1\"].outputs[0], wt.nodes[\"multiply1\"].inputs[\"x\"])\nwt.submit(wait=True)\n```\n\nStart the web app, open a terminal and run:\n```console\nworktree web start\n```\n\nThen visit the page http://127.0.0.1:8000/worktree, you should find a `first_workflow` Worktree, click the pk and view the WorkTree.\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### Web app\nSee the [README.md](https://github.com/superstar54/aiida-worktree/blob/main/aiida_worktree/web/README.md)\n\n### Build and publish\nBuild package:\n```console\npip install build\npython -m build\n```\nUpload to PyPI:\n```console\npip install twine\ntwine upload dist/*\n```\n\n## License\n[MIT](http://opensource.org/licenses/MIT)\n\n",
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