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https://github.com/osscar-org/widget-bzvisualizer
A Jupyter widget to show the first Brillouin zone of periodic crystals
https://github.com/osscar-org/widget-bzvisualizer
brillouin-zone jupyter widget
Last synced: about 2 months ago
JSON representation
A Jupyter widget to show the first Brillouin zone of periodic crystals
- Host: GitHub
- URL: https://github.com/osscar-org/widget-bzvisualizer
- Owner: osscar-org
- License: other
- Created: 2021-03-23T18:51:43.000Z (almost 4 years ago)
- Default Branch: main
- Last Pushed: 2024-09-12T06:50:44.000Z (4 months ago)
- Last Synced: 2024-09-30T10:46:18.783Z (3 months ago)
- Topics: brillouin-zone, jupyter, widget
- Language: Python
- Homepage:
- Size: 6.28 MB
- Stars: 5
- Watchers: 2
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
# `widget-bzvisualizer`: A Jupyter Widget as Brillouin Zone Visualizer
[](https://pypi.org/project/widget-bzvisualizer/)
[](https://github.com/osscar-org/widget-bzvisualizer/actions/workflows/widget-test.yml)
[](https://github.com/osscar-org/widget-bzvisualizer/actions/workflows/screenshot-comparison.yml)
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](https://github.com/giovannipizzi/seekpath) and the result is displayed by the Javascript widget using [anywidget](https://anywidget.dev/).
This repo is bootstrapped with `npm create anywidget@latest`.
## Installation & usage
```sh
pip install widget-bzvisualizer
```
For usage examples, see `example/example.ipynb`.
## Development
Install the python code:
```sh
pip install -e .[dev]
```
You then need to install the JavaScript dependencies and run the development server.
```sh
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
```bash
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.
### Github workflow testing
[](https://github.com/osscar-org/widget-bzvisualizer/actions/workflows/widget-test.yml)
If the `widget test` fails, it indicates there is something wrong with the code, and the widget is NOT
being displayed correctly in the test.
[](https://github.com/osscar-org/widget-bzvisualizer/actions/workflows/screenshot-comparison.yml)
If the `widget test` passes but the `screenshot comparison` fails, it indicates the appearance of the widget
is different from the previous version. In this case, you'll need to manually download the artifact from
the `widget test` and use it to replace the `widget-sample.png` figure in the `test` folder.
## 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](http://www.osscar.org/).
