README.md

metadata

title: cclib MCP Service
emoji: 🔧
colorFrom: blue
colorTo: indigo
sdk: docker
pinned: false
license: mit

cclib MCP Service

This deployment exposes cclib parsing and analysis capabilities through an MCP service.

Available Tools

• health_check
• list_modules
• list_symbols
• parse_log_summary
• extract_attributes
• compute_electron_counts
• check_closed_shell
• export_parsed_output

Tool details and examples are documented in cclib/mcp_output/README_MCP.md.

Local stdio Usage

Run from cclib/mcp_output:

MCP_TRANSPORT=stdio python start_mcp.py

Or use direct plugin entrypoint:

python mcp_plugin/main.py

HTTP Usage

MCP_TRANSPORT=http MCP_PORT=8000 python cclib/mcp_output/start_mcp.py

For Docker/HuggingFace Spaces this service runs with:

• MCP_TRANSPORT=http
• MCP_PORT=7860

Clients connect to:

https://{host}/mcp

Docker Run

bash run_docker.sh

Or on PowerShell:

./run_docker.ps1