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.
Science Score: 36.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
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○Academic publication links
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✓Committers with academic emails
1 of 7 committers (14.3%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (15.4%) to scientific vocabulary
Keywords
Repository
Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.
Basic Info
- Host: GitHub
- Owner: aiidateam
- License: mit
- Language: Python
- Default Branch: main
- Homepage: https://aiida-workgraph.readthedocs.io/en/latest/
- Size: 5.31 MB
Statistics
- Stars: 15
- Watchers: 4
- Forks: 12
- Open Issues: 83
- Releases: 58
Topics
Metadata Files
README.md
AiiDA-WorkGraph
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 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.
```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("testaddmultiply") wg.addtask(add, name="add1") wg.addtask(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
Owner
- Name: AiiDA team
- Login: aiidateam
- Kind: organization
- Website: http://www.aiida.net
- Repositories: 63
- Profile: https://github.com/aiidateam
The development team of AiiDA
GitHub Events
Total
- Create event: 49
- Issues event: 170
- Release event: 16
- Watch event: 6
- Delete event: 31
- Issue comment event: 236
- Push event: 238
- Pull request review comment event: 167
- Pull request review event: 181
- Pull request event: 270
- Fork event: 7
Last Year
- Create event: 49
- Issues event: 170
- Release event: 16
- Watch event: 6
- Delete event: 31
- Issue comment event: 236
- Push event: 238
- Pull request review comment event: 167
- Pull request review event: 181
- Pull request event: 270
- Fork event: 7
Committers
Last synced: 10 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| Xing Wang | x****1@g****m | 278 |
| Julian Geiger | j****r@p****h | 14 |
| Alexander Goscinski | a****i@p****e | 11 |
| Ali Khosravi | k****i@g****m | 2 |
| ayushjariyal | 1****l | 1 |
| Miki Bonacci | 4****i | 1 |
| Marnik Bercx | m****x@g****m | 1 |
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 186
- Total pull requests: 358
- Average time to close issues: about 1 month
- Average time to close pull requests: 8 days
- Total issue authors: 14
- Total pull request authors: 8
- Average comments per issue: 0.54
- Average comments per pull request: 0.7
- Merged pull requests: 257
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 112
- Pull requests: 222
- Average time to close issues: 13 days
- Average time to close pull requests: 5 days
- Issue authors: 11
- Pull request authors: 7
- Average comments per issue: 0.58
- Average comments per pull request: 0.67
- Merged pull requests: 158
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- superstar54 (108)
- edan-bainglass (24)
- GeigerJ2 (21)
- agoscinski (18)
- ahkole (2)
- khsrali (2)
- sphuber (2)
- ElliottKasoar (2)
- mbercx (2)
- mikibonacci (1)
- dengzeyu (1)
- t-reents (1)
- aj0337 (1)
- rikigigi (1)
Pull Request Authors
- superstar54 (272)
- agoscinski (36)
- GeigerJ2 (26)
- edan-bainglass (14)
- ayushjariyal (6)
- khsrali (2)
- mikibonacci (1)
- mbercx (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
-
Total downloads:
- pypi 1,862 last-month
- Total dependent packages: 1
- Total dependent repositories: 0
- Total versions: 58
- Total maintainers: 2
pypi.org: aiida-workgraph
Design flexible node-based workflow for AiiDA calculation.
- Documentation: https://aiida-workgraph.readthedocs.io
- License: MIT License
-
Latest release: 0.6.0
published 7 months ago