Metadata-Version: 2.4
Name: fastatomstruct-mcp
Version: 0.1.0
Summary: MCP server exposing fastatomstruct analysis, structure building, simulation and DFT tools to AI assistants
Project-URL: Repository, https://gitlab.git.nrw/uni-ms/ag-salinga/fastatomstruct-mcp
License-Expression: GPL-3.0-or-later
License-File: ADDITIONAL-PERMISSIONS.md
License-File: LICENSE
Requires-Python: >=3.10
Requires-Dist: fastatomstruct>=2.0
Requires-Dist: matplotlib>=3.6
Requires-Dist: mcp<2,>=1.2
Requires-Dist: numpy>=1.24
Requires-Dist: scipy
Requires-Dist: starlette
Requires-Dist: uvicorn
Provides-Extra: test
Requires-Dist: pytest; extra == 'test'
Description-Content-Type: text/markdown

# fastatomstruct-mcp

[MCP](https://modelcontextprotocol.io) server for
[fastatomstruct](https://gitlab.git.nrw/uni-ms/ag-salinga/fastatomstruct): analysis,
structure building, simulation and DFT tools for AI assistants such as Claude.
Two transports: stdio (local, default) and HTTP/SSE (remote, API-key authentication).

```bash
pip install fastatomstruct-mcp
fastatomstruct-mcp                 # stdio
fastatomstruct-mcp-setup           # HTTP: create master and API keys
fastatomstruct-mcp-http --port 8000
```

MCP client configuration (stdio):

```json
{"mcpServers": {"fastatomstruct": {"command": "fastatomstruct-mcp"}}}
```

Full documentation: [docs/mcp.rst](docs/mcp.rst).

## Development

```bash
pip install -e '.[test]'
pytest
```

## License

GPL-3.0-or-later with the additional permissions in `ADDITIONAL-PERMISSIONS.md`.
