AiiDA-WorkGraph
A powerful Python library for creating, managing, and executing scalable scientific workflows with automatic data provenance.
✨ Why AiiDA-WorkGraph?
AiiDA-WorkGraph empowers researchers and developers to build complex, reproducible workflows with ease.
- 🎨 Pythonic Workflow Design: Define workflows using familiar Python functions and decorators.
- 🖥️ Interactive GUI: Visualize, monitor, and debug your workflows in real-time with a user-friendly web interface.
- 🔗 Automatic Data Provenance: Guarantee scientific reproducibility with zero effort. The complete history of all data and calculations is automatically tracked.
- 🚀 Remote & Parallel Execution: Seamlessly offload tasks to remote supercomputers and run them concurrently.
- 🧠 Dynamic Control Flow: Build adaptive workflows that respond to data at runtime using standard Python
if/elsestatements and loops. - 🛡️ Checkpointing & Error Handling: Protect long-running workflows from interruptions and build resilient logic to recover from failures.
- ⚡ High-Throughput Computing: Built to scale, AiiDA-WorkGraph can efficiently manage thousands of concurrent workflows.
- 🧩 Reusable Components: Encapsulate common routines as sub-workflows and easily reuse them in larger, more complex pipelines.
🚀 Getting Started
1. Installation
pip install aiida-workgraph
First, ensure you have a working AiiDA environment.
verdi presto # Or 'verdi quicksetup' for a detailed setup
2. Quick Start Example
Let's create a simple workflow to calculate $(x + y) \times z$.
1️⃣ Define Tasks
Use the @task decorator to turn Python functions into workflow components.
from aiida_workgraph import task
@task
def add(x, y):
"""Adds two numbers."""
return x + y
@task
def multiply(x, y):
"""Multiplies two numbers."""
return x * y
2️⃣ Compose a Workflow
Use the @task.graph decorator to link tasks. Data flows naturally from one task's output to the next one's input.
@task.graph
def add_multiply(x, y, z):
"""A workflow to add two numbers and then multiply by a third."""
sum_result = add(x, y).result
product_result = multiply(x=sum_result, y=z).result
return product_result
3️⃣ Run the Workflow
Build the workflow with your inputs and run it.
from aiida import load_profile
# Load your AiiDA profile
load_profile()
# Build and run the workflow
results = add_multiply.run(x=2, y=3, z=4)
# Print the final result
print(f"✅ Result: {results}")
# Expected output: ✅ Result: 20
4️⃣ Automatic Provenance Tracking
AiiDA-WorkGraph automatically generates a detailed provenance graph, tracking the full history of data and calculations to ensure full traceability and reproducibility. Here is an example of the provenance graph generated for the above workflow:
🛠️ Flexible Workflow Construction
AiiDA-WorkGraph supports three complementary approaches to building workflows, letting you choose the best method for your needs.
-
🐍 Pythonic Workflows (Recommended): Use
@task.graphfor clean, readable, and powerful workflows, as shown in the Quick Start. -
👁️ Visual Graph with Explicit Logic: Use zones like
If,While, andMapto build a graph where the control flow is visually explicit. -
⚙️ Low-Level Node-Graph Programming: Programmatically define each task and link them manually for maximum control and dynamic graph generation.
🖥️ Interactive GUI
Visualize, monitor, and debug your workflows in real-time. To launch the GUI, first install the package and then run:
pip install aiida-gui-workgraph
aiida-gui start
Navigate to http://127.0.0.1:8000/workgraph in your web browser.
Note: The GUI is an experimental feature and is under active development.
🔗 Useful Links
- 📚 Full Documentation: Dive deep into all features and capabilities.
- 🧪 Demo & Examples Repository: See real-world examples with various computational codes.
- 🧑💻 Development & Contribution: Learn how to contribute to the project.
- 📄 License: AiiDA-WorkGraph is licensed under the MIT License.
2 maintainers
Metadata
2 maintainers
Release files for aiida-workgraph 0.9.0
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Source distribution (sdist)
| File | Size | Uploaded | |
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| aiida_workgraph-0.9.0.tar.gz | 70.9 kB | Details |
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| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| aiida_workgraph-0.9.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 158.7 kB
Release files / aiida_workgraph-0.9.0.tar.gz
| Download URL | aiida_workgraph-0.9.0.tar.gz |
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| Tags | Python 3 |
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