Molecular orbital visualizer
: JupyterLab Extension to Visualize Molecular Orbitals and Structure#
Source code: osscar-org/jupyterlab-mol-visualizer
Try it with Binder#
A JupyterLab launcher extension to view the molecular orbitals.
Requirements#
JupyterLab >= 3.0
Install#
To install the extension, execute:
pip install jupyterlab-mol-visualizer
or
jupyter labextension 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 run 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 run 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 run 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.