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CLAUDE.md

This file provides guidance to Claude Code (claude.ai/code) when working with code in this repository.

Project Overview

This is a libEnsemble Script Creator — a system for generating libEnsemble scripts (used for parallel optimization at HPC centers). It has two deployment modes:

  1. MCP Server (mcp_server.mjs) — Node.js server exposing script generation as an MCP tool (used from Cursor IDE or AI agents)
  2. Web UI (web/) — Flask backend + HTML/JS frontend for interactive script refinement

Key Commands

MCP Server (Node.js)

npm install          # Install dependencies
node mcp_server.mjs  # Run MCP server

Web Interface

cd web/
pip install -r requirements.txt
export OPENAI_API_KEY=your_key
python server.py   # Serves on http://localhost:5000

Architecture

Script Generation Pipeline

The MCP server (mcp_server.mjs) uses Mustache templates (templates/*.j2 — despite the .j2 extension, rendered by Mustache in Node.js) and processTemplateData.js (shared browser/Node logic) to produce:

  • run_libe.py — main libEnsemble runner
  • simf.py — simulation function
  • submit_slurm.sh / submit_pbs.sh — HPC job scripts

Generator configurations are data-driven via data/generators.json and data/generator_specs.json.

MCP Tool

The MCP server exposes the CreateLibEnsembleScripts tool.

Testing

No automated test suite. The six_hump_camel benchmark problem in six_hump_camel/ serves as a reference optimization case.