Server API Tutorial

Learn how to use CatGo's REST API for programmatic access to computation and analysis tools.

Overview

CatGo's Python server exposes a REST API for running calculations, managing workflows, and accessing analysis tools from external scripts and applications.

Step 1: Start the Server

python server/main.py

The API is available at http://localhost:8000 by default.

Step 2: API Endpoints

Structure Operations

• POST /api/structure/parse — Parse a structure file
• POST /api/structure/optimize — Run geometry optimization
• POST /api/structure/slab — Generate a slab

Electronic Analysis

• POST /api/bands — Compute/retrieve band structure
• POST /api/dos — Compute/retrieve density of states
• POST /api/cohp — Compute COHP

MD Analysis

• POST /api/md/rdf — Compute radial distribution function
• POST /api/md/rmsd — Compute RMSD
• POST /api/md/hbonds — Detect hydrogen bonds
• POST /api/md/clustering — Cluster trajectory frames

Workflow

• POST /api/workflow/create — Create a new workflow
• POST /api/workflow/run — Execute a workflow
• GET /api/workflow/{id} — Get workflow status

Step 3: Authentication

API authentication details (if applicable) and CORS configuration.

Related

• REST API Module — Full API reference
• MCP Server — MCP protocol integration