widget-bzvisualizer 0.2.5

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Jupyter widget: Brillouin zone visualizer

A Jupyter widget to plot the 1st Brillouin zone of crystals. It is based on the corresponding Javascript library: https://github.com/materialscloud-org/brillouinzone-visualizer

The primary input is a crystal structure, which is parsed by seekpath and the result is displayed by the Javascript widget using anywidget.

This repo is bootstrapped with npm create anywidget@latest.

Installation & usage

pip install widget-bzvisualizer

For usage examples, see example/example.ipynb.

Development

Install the python code:

pip install -e .[dev]

You then need to install the JavaScript dependencies and run the development server.

npm install
npm run dev

Open example/example.ipynb in JupyterLab, VS Code, or your favorite editor to start developing. Changes made in js/ will be reflected in the notebook.

Releasing and publishing a new version

In order to make a new release of the library and publish to PYPI, run

bumpver update --major/--minor/--patch

This will

• update version numbers, make a corresponding git commit and a git tag;
• push this commit and tag to Github, which triggers the Github Action that makes a new Github Release and publishes the package to PYPI.

Acknowledgements

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