Getting Started#

moldenViz lets you inspect Molden outputs either from the command line or directly in Python. This page covers the essentials so you can install the package and render your first molecule quickly.

Installation#

Install the package from PyPI:

pip install moldenViz

Prerequisites#

The interactive plotting window relies on tkinter. Verify that your Python install can import it:

python3 -m tkinter

If that check fails, install tkinter manually:

  • macOS:

    brew install python-tk

  • Ubuntu:

    sudo apt-get install python3-tk

Quick CLI Preview#

Render a provided example molecule directly from the command line:

moldenViz -e benzene

Use your own Molden file instead:

moldenViz my-calculation.molden

Quick Python Preview#

Create plots programmatically by importing the high-level API:

from moldenViz import Plotter
from moldenViz.examples import benzene

Plotter(benzene)

Next Steps#

Once you can run the basics, move on to the topic-focused guides: