moldenViz Documentation

moldenViz is a Python package for parsing Molden files, tabulating molecular orbitals, and visualizing them through intuitive 3D plots. It provides both a command-line interface and a Python API for working with quantum chemistry calculation results.

Key Features

• Molden File Parsing: Read and parse molden files to extract molecular structures and orbital data

• 3D Visualization: Interactive plotting of molecules and molecular orbitals using PyVista

• Grid Tabulation: Create custom grids and tabulate Gaussian-type orbitals (GTOs)

• CLI and Python API: Use from command line or integrate into Python scripts

• Example Molecules: Built-in example molecules for testing and demonstration

Quick Start

Install moldenViz:

pip install moldenViz

Plot a molecule from the command line:

moldenViz -e benzene

Or use the Python API:

from moldenViz import Plotter
from moldenViz.examples import benzene

Plotter(benzene)

Contents

User Guide

• Usage Guide
  • Installation
  • Command Line Interface
  • Python API
  • Advanced Usage
  • Error Handling

API Documentation

• API Reference
  • Parser Module
  • Plotter Module
  • Tabulator Module
  • Examples Module

Additional Information

• GitHub Repository
• PyPI Package

Indices and tables

• Index

• Module Index

• Search Page