# demeter-mcp

MCP bridge for **Demeter / Artemis / IFEFFIT** EXAFS fitting. Lets Grok (or any MCP client) run headless fits, build Artemis projects, generate LaTeX reports, and launch the Artemis GUI.

## Requirements

- Windows (tested)
- [Demeter](https://bruceravel.github.io/demeter/) / Artemis (e.g. `<DEMETER_INSTALL_DIR>`)
- Python 3.10+ with `mcp` package
- XeLaTeX (optional, for PDF reports via `demeter_fit_and_report`)

## Grok configuration

Add to `~/.grok/config.toml`:

```toml
[mcp_servers.demeter]
command = "D:\\anaconda3\\python.exe"
args = ["C:\\path\\to\\demeter-mcp\\server.py"]
env = { DEMETER_BASE = "D:\\DemeterPerl", DEMETER_PYTHON = "D:\\anaconda3\\python.exe" }
enabled = true
startup_timeout_sec = 30
tool_timeout_sec = 900
```

Restart Grok and verify with `/mcps`.

## MCP tools (6)

| Tool | Description |
|------|-------------|
| `demeter_check` | Verify Demeter/Perl/IFEFFIT |
| `demeter_list_prj_records` | List Athena `.prj` records |
| `demeter_run_fit` | Generic headless EXAFS fit |
| `demeter_build_artemis_project` | Build `.fpj` (2-shell a-MoO�?model) |
| `demeter_fit_and_report` | **One-click** `Fit_XX` batch (fpj + PDF + `other/`) |
| `demeter_open_artemis` | Launch Artemis GUI |

## One-click fit batch

`demeter_fit_and_report` with `project_base` pointing to your XAFS project root:

```
project_base = <YOUR_XAFS_PROJECT_DIR>
```

Defaults: `data/MoOx.prj`, `results/Feff_aMoO3/feff.inp`, ΔE₀ restrained to ±10 eV.

Output layout:

```
Fit_XX/
├── *.fpj
├── *_report.pdf
└── other/          # tex, json, logs
```

## CLI (without MCP)

```powershell
python scripts/fit_and_report.py config.json
```

## License

MIT