moldenViz

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Installation

pip install moldenViz

moldenViz uses tkinter for its GUI. If python3 -m tkinter fails, install the tkinter package provided by your operating system (brew install python-tk on macOS, sudo apt-get install python3-tk on Ubuntu).

Quick start

• Launch the viewer with an example molecule:

  moldenViz -e benzene

• Review the CLI guide for version checks, verbosity toggles, and other flags you can pass to moldenViz.

• Use the Python API for scripted workflows:

  from moldenViz import Plotter
  Plotter('my.molden')

Full CLI usage, configuration examples, and API walkthroughs live in the docs.

Documentation

Latest docs: https://moldenviz.readthedocs.io/en/latest/

Roadmap

Major milestones and planned features are tracked in the Roadmap. Highlights:

• ✅ v1.1 – VTK/cube export, expanded CLI reference, richer docs.
• ▶️ v2.0 – cartesian basis support

Contributing

Guidelines for reporting issues, running tests, and building docs are in the Contributing guide.