jupyterlab-mol-visualizer: A JupyterLab Extension to Visualize Molecular Orbitals

A JupyterLab launcher extension to view the molecular orbitals (MOs). NGL JavaScript package was employed to visulizer the MOs. The icon of the extension is from SVG Repo.

Try it with Binder

Requirements

• JupyterLab >= 4.0.0

Install

To install the extension, execute:

pip install jupyterlab_mol_visualizer

Uninstall

To remove the extension, execute:

pip uninstall jupyterlab_mol_visualizer

Contributing

Development install

Note: You will need NodeJS to build the extension package.

The jlpm command is JupyterLab's pinned version of yarn that is installed with JupyterLab. You may use yarn or npm in lieu of jlpm below.

# Clone the repo to your local environment
# Change directory to the jupyterlab_mol_visualizer directory
# Install package in development mode
pip install -e "."
# Link your development version of the extension with JupyterLab
jupyter labextension develop . --overwrite
# Rebuild extension Typescript source after making changes
jlpm build

You can watch the source directory and run JupyterLab at the same time in different terminals to watch for changes in the extension's source and automatically rebuild the extension.

# Watch the source directory in one terminal, automatically rebuilding when needed
jlpm watch
# Run JupyterLab in another terminal
jupyter lab

With the watch command running, every saved change will immediately be built locally and available in your running JupyterLab. Refresh JupyterLab to load the change in your browser (you may need to wait several seconds for the extension to be rebuilt).

By default, the jlpm build command generates the source maps for this extension to make it easier to debug using the browser dev tools. To also generate source maps for the JupyterLab core extensions, you can run the following command:

jupyter lab build --minimize=False

Development uninstall

pip uninstall jupyterlab_mol_visualizer

In development mode, you will also need to remove the symlink created by jupyter labextension develop command. To find its location, you can run jupyter labextension list to figure out where the labextensions folder is located. Then you can remove the symlink named jupyterlab_mol_visualizer within that folder.

Testing the extension

Frontend tests

This extension is using Jest for JavaScript code testing.

To execute them, execute:

jlpm
jlpm test

Integration tests

This extension uses Playwright for the integration tests (aka user level tests). More precisely, the JupyterLab helper Galata is used to handle testing the extension in JupyterLab.

More information are provided within the ui-tests README.

Packaging the extension

See RELEASE

How to cite

When using the content of this repository, please cite the following two articles:

1. D. Du, T. J. Baird, S. Bonella and G. Pizzi, OSSCAR, an open platform for collaborative development of computational tools for education in science, Computer Physics Communications, 282, 108546 (2023). https://doi.org/10.1016/j.cpc.2022.108546

2. D. Du, T. J. Baird, K. Eimre, S. Bonella, G. Pizzi, Jupyter widgets and extensions for education and research in computational physics and chemistry, Computer Physics Communications, 305, 109353 (2024). https://doi.org/10.1016/j.cpc.2024.109353

Acknowledgements

We acknowledge support from the EPFL Open Science Fund via the OSSCAR project.