molvis

A minimal framework for visualizing ORCA output (.out) files:

• Rust backend reads and parses ORCA text into energy + coordinates JSON
• JavaScript frontend uses 3Dmol.js to render molecular structures and switch frames with a slider

Quick Start

cargo run -- /path/to/your.out

Open http://127.0.0.1:3000

At startup, the backend reads and parses the ORCA output file from CLI input.

Optional server binding arguments:

cargo run -- -H 0.0.0.0 -p 8080 /path/to/your.out

Defaults:

• -H / --host: 127.0.0.1
• -p / --port: 3000

Install

cargo install molvis
molvis /path/to/your.out

Current API

• GET /api/data: returns the parsed frames/energy from the CLI-provided file

Project Structure

src/
  main.rs      # API + static file serving
  parser.rs    # ORCA text parsing logic
  models.rs    # data structures
web/
  index.html
  app.js
  style.css

Suggested Next Steps

1. Expand parser rules for different ORCA task types (optimization trajectory, frequency, scan, etc.)
2. Add an energy curve on the frontend (x=step, y=E)
3. Replace path-based reading with file upload endpoints (avoid unrestricted server-side file reads)