Demeter

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 / 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:

[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)

python scripts/fit_and_report.py config.json

License

MIT