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Mcp Adapter Service
What is Mcp Adapter Service
MCP Adapter Service is a lightweight, containerized FastAPI service designed to handle Model Context Protocol (MCP) requests and asynchronously route them to various backend services for tasks such as geometry optimization, structural analysis, and GFN1-xTB-based optimization.
Use cases
Use cases include submitting structured requests for geometry optimization, querying results of asynchronous tasks, and listing available analysis routes for Zeo++.
How to use
To use the MCP Adapter Service, clone the repository, configure the environment variables in a .env file, and then build and start the services using Docker Compose. Access the API documentation at http://
Key features
Key features include support for standardized MCP request format, asynchronous task handling via Celery, rich structured logging with trace IDs, easy extensibility for additional backend models, full containerization for deployment, and route-based multi-function support for Zeo++.
Where to use
MCP Adapter Service is suitable for fields such as computational chemistry, materials science, and any domain requiring advanced modeling and simulation capabilities.
Clients Supporting MCP
The following are the main client software that supports the Model Context Protocol. Click the link to visit the official website for more information.
Overview
What is Mcp Adapter Service
MCP Adapter Service is a lightweight, containerized FastAPI service designed to handle Model Context Protocol (MCP) requests and asynchronously route them to various backend services for tasks such as geometry optimization, structural analysis, and GFN1-xTB-based optimization.
Use cases
Use cases include submitting structured requests for geometry optimization, querying results of asynchronous tasks, and listing available analysis routes for Zeo++.
How to use
To use the MCP Adapter Service, clone the repository, configure the environment variables in a .env file, and then build and start the services using Docker Compose. Access the API documentation at http://
Key features
Key features include support for standardized MCP request format, asynchronous task handling via Celery, rich structured logging with trace IDs, easy extensibility for additional backend models, full containerization for deployment, and route-based multi-function support for Zeo++.
Where to use
MCP Adapter Service is suitable for fields such as computational chemistry, materials science, and any domain requiring advanced modeling and simulation capabilities.
Clients Supporting MCP
The following are the main client software that supports the Model Context Protocol. Click the link to visit the official website for more information.
Content
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 MACEzeopp
: Structural analysis using Zeo++xtb
: GFN1-xTB-based optimization
🚀 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
📦 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.
📂 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
Dev Tools Supporting MCP
The following are the main code editors that support the Model Context Protocol. Click the link to visit the official website for more information.