Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
https://github.com/osscar-org/jupyterlab-cube
A cube file renderer for the JupyterLab.
https://github.com/osscar-org/jupyterlab-cube
gaussian-cube-files jupyterlab jupyterlab-extension molecular-orbital quantum-chemistry
Last synced: 17 days ago
JSON representation
A cube file renderer for the JupyterLab.
- Host: GitHub
- URL: https://github.com/osscar-org/jupyterlab-cube
- Owner: osscar-org
- License: bsd-3-clause
- Created: 2021-08-25T12:38:32.000Z (about 3 years ago)
- Default Branch: develop
- Last Pushed: 2023-02-15T14:59:43.000Z (over 1 year ago)
- Last Synced: 2024-10-16T02:25:33.270Z (29 days ago)
- Topics: gaussian-cube-files, jupyterlab, jupyterlab-extension, molecular-orbital, quantum-chemistry
- Language: TypeScript
- Homepage:
- Size: 17.8 MB
- Stars: 2
- Watchers: 1
- Forks: 0
- Open Issues: 5
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# **jupyterlab-cube**: A JupyterLab Renderer for Gaussian Cube Files
[](https://badge.fury.io/js/jupyterlab-cube)
[](https://badge.fury.io/py/jupyterlab-cube)
A JupyterLab extension for rendering [Gaussian cube
files](http://paulbourke.net/dataformats/cube). Gaussian cube file describes
volumetric data for molecular and material systems. It can be used to store
data for electron densities and molecular orbitals.
This extension is a JupyterLab Gaussian cube file renderer. By double clicking
the cube files in the JupyterLab file browser, it will show the cube file in a
[NGL](https://github.com/nglviewer/ngl) visualizer.
## Try it with Binder
[](https://mybinder.org/v2/gh/osscar-org/jupyterlab-cube/develop?urlpath=%2Flab%2Ftree%2Fbinder%2Fbenzene-homo.cube)
(The example of the cube file is in the "binder" folder)
## Requirements
* JupyterLab >= 3.0
## Install
```bash
pip install jupyterlab-cube
```
or,
```bash
jupyter labextension install jupyterlab-cube
```
## Contributing
### Development install
Note: You will need NodeJS to build the extension package.
The `jlpm` command is JupyterLab's pinned version of
[yarn](https://yarnpkg.com/) that is installed with JupyterLab. You may use
`yarn` or `npm` in lieu of `jlpm` below.
```bash
# Clone the repo to your local environment
# Change directory to the jupyterlab_cube 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.
```bash
# 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:
```bash
jupyter lab build --minimize=False
```
### Uninstall
```bash
pip uninstall jupyterlab_cube
jupyter labextension uninstall jupyterlab-cube
```
# Acknowledgements
We acknowledge support from the EPFL Open Science Fund via the [OSSCAR](http://www.osscar.org) project.
