REST API

Source: server/main.py

Overview

CatGo's Python server provides a REST API built with FastAPI for programmatic access to all computation and analysis features.

Base URL

http://localhost:8000/api

Endpoints

Structure

Method	Path	Description
POST	/structure/parse	Parse a structure file
POST	/structure/optimize	Run geometry optimization
POST	/structure/slab	Generate a slab

Electronic

Method	Path	Description
POST	/bands	Band structure computation
POST	/dos	Density of states
POST	/cohp	COHP analysis

MD Analysis

Method	Path	Description
POST	/md/rdf	Radial distribution function
POST	/md/rmsd	RMSD computation
POST	/md/density	Density profile
POST	/md/hbonds	H-bond detection
POST	/md/clustering	Clustering & PCA

Workflow

Method	Path	Description
POST	/workflow/create	Create workflow
POST	/workflow/run	Execute workflow
GET	/workflow/{id}	Get workflow status

HPC

Method	Path	Description
POST	/hpc/submit	Submit HPC job
GET	/hpc/status	Check job status

Chat

Method	Path	Description
POST	/chat	Single-turn chat
POST	/chat/multi	Multi-turn conversation

Paper

Method	Path	Description
POST	/paper/upload	Upload a PDF and create a session
GET	/paper/{session_id}	Get session info (title, authors, expiry)
GET	/paper/{session_id}/text	Retrieve extracted text body
POST	/paper/resolve-doi	Resolve a DOI via CrossRef
DELETE	/paper/{session_id}	Manually clean up a session

Authentication

Currently no authentication required for local server. Configure CORS in server/main.py.

Related

• Server API Tutorial
• MCP Server