MCP Adapter Service

A lightweight, containerized FastAPI service that receives Model Context Protocol (MCP) requests and asynchronously dispatches them to backend services such as:

• maceopt: Geometry optimization using MACE
• zeopp: Structural analysis using Zeo++
• xtb: GFN1-xTB-based optimization

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🚀 Features

• ✅ Supports standardized MCP request format
• 🧠 Asynchronous task queue via Celery
• 🧪 Rich structured logging with trace ID
• 🔌 Easily extendable to more backend models
• 🐳 Fully containerized for server deployment
• 🧵 Route-based Zeo++ multi-function support

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📦 Deployment (Docker Compose)

1. Clone the repository

git clone https://github.com/your-org/mcp-adapter-service.git
cd mcp-adapter-service
```text

2. Configure environment

Create a .env file:

# Redis
REDIS_URL=redis://redis:6379/0
CELERY_BROKER_URL=redis://redis:6379/0
CELERY_RESULT_BACKEND=redis://redis:6379/0

# Backend services
MACEOPT_BASE_URL=http://192.168.100.208:4748
ZEO_BASE_URL=http://192.168.100.208:9876
XTB_BASE_URL=http://192.168.100.208:4548

3. Build and start all services

docker-compose up --build -d

Access the API via: http://<your-server-ip>:9000/docs

---

🧠 API Endpoints

POST /mcp

Submit a structured request to route to the appropriate backend.

Example body:

{
  "input": "<.xyz or .cssr content>",
  "context": {
    "task_id": "mcp_001",
    "model": "zeopp",
    "parameters": {
      "route": "surface_area",
      "output_filename": "output.sa"
    }
  }
}

GET /result/{task_id}

Query asynchronous task result by task ID.

GET /zeopp/list_routes

List all supported Zeo++ analysis endpoints.

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📂 Project Structure

app/
├── adapters/         # Dispatcher and router
├── middleware/       # Trace logging
├── models/           # Pydantic schema
├── services/         # Celery tasks and backend clients
├── utils/            # Rich logger and trace ID
├── main.py           # FastAPI app entry
celery_worker.py      # Celery worker entry
Dockerfile
docker-compose.yml
.env.template

---

👤 Author

Shibo Li · 2025
MIT License