UnifiedLab: HPC Active Learning Orchestrator

UnifiedLab is a high-performance orchestration engine designed for scientific workflows. It combines the reliability of Rust with the flexibility of Python-based active learning agents, all controlled via a visual Draw.io interface.

🚀 Features

• Visual Workflow Design: Design your experiments as flowcharts in Draw.io.
• Hybrid Orchestration: Seamlessly manage HPC jobs (VASP, GULP, Janus) and AI Agents.
• Active Learning: Agents can dynamically spawn new simulations based on results.
• Resilience: Built-in checkpointing and crash recovery.
• TUI Dashboard: Real-time monitoring of your cluster and job queues.

📦 Installation

UnifiedLab requires Rust (for the core) and uv (for Python environment management).

Prerequisites

1. Install Rust: rustup.rs
2. Install Just: just.systems (Command runner)
3. Install uv: astral.sh/uv (Fast Python package manager)

Quick Setup

Clone the repository and run:

just setup

This will:

• Check your Rust installation.
• Set up a Python virtual environment with uv.
• Install necessary Python drivers (numpy, etc.).

🏁 Getting Started

1. Start the Service

Start the UnifiedLab Node Service (Guardian + Coordinator). By default, it runs in "Local Mode" for testing.

just start

2. Design a Workflow

1. Open Draw.io or the desktop app.
2. Create a flowchart:
   • Rectangle: Represents a Compute Job.
   • Arrows: Represent Dependencies (A -> B means B runs after A).
   • Label: The name of the job. Include "Janus" in the name to use the GPU engine.
3. Important: Save the file as Uncompressed XML (.drawio).
   • File > Export as > XML > Uncheck "Compressed"

3. Deploy the Workflow

Submit your .drawio file to the running service:

just deploy file="my_experiment.drawio"

(Or use the included example: just deploy)

4. Monitor Progress

Launch the Terminal User Interface (TUI) to watch your jobs execute in real-time:

just tui

🧠 Workflow Engines

The system infers the "Engine" (Solver) from the job name/label:

• Janus: GPU-accelerated ML Potential (Label contains "janus").
• Agent: Python script for decision making (Default).
• GULP / VASP: (Mock implementations available for testing).

🛠️ Development

• Build: just build
• Test: just test
• Format: just fmt
• Clean: just clean

🤝 Contributing

See TODO.md for a list of planned improvements.