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https://github.com/osscar-org/widget-bandsplot
A Jupyter widget to plot bandstructure and density of states.
https://github.com/osscar-org/widget-bandsplot
aiida aiidalab bandstructure density-of-states juptyer-widget solid-state-physics
Last synced: about 2 months ago
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A Jupyter widget to plot bandstructure and density of states.
- Host: GitHub
- URL: https://github.com/osscar-org/widget-bandsplot
- Owner: osscar-org
- License: other
- Created: 2021-02-28T22:00:57.000Z (almost 4 years ago)
- Default Branch: main
- Last Pushed: 2024-09-12T06:46:45.000Z (4 months ago)
- Last Synced: 2024-09-19T17:37:46.365Z (4 months ago)
- Topics: aiida, aiidalab, bandstructure, density-of-states, juptyer-widget, solid-state-physics
- Language: Jupyter Notebook
- Homepage:
- Size: 7.1 MB
- Stars: 12
- Watchers: 3
- Forks: 4
- Open Issues: 11
-
Metadata Files:
- Readme: README.md
- License: LICENSE.txt
Awesome Lists containing this project
README
# `widget-bandsplot`: Jupyter Widget to Plot Band Structure and Density of States
[](https://badge.fury.io/py/widget-bandsplot)
[](https://mybinder.org/v2/gh/osscar-org/widget-bandsplot/main?labpath=%2Fexample%2Fexample.ipynb)
[](https://github.com/osscar-org/widget-bandsplot/actions/workflows/screenshot-comparison.yml)
A Jupyter widget to plot band structures and density of states. The widget is using the [mc-react-bands](https://github.com/materialscloud-org/mc-react-bands) Javascript package and is turned into a Jupyter widget with [anywidget](https://anywidget.dev/).
## Installation
```sh
pip install widget-bandsplot
```
## Usage
Minimal usage example of the widget is the following:
```python
widget = BandsPlotWidget(
bands = [bands_data],
dos = dos_data,
energy_range = [-10.0, 10.0],
format_settings = {
"showFermi": True,
"showLegend": True,
}
)
display(widget)
```
where `bands_data` and `dos_data` are contain the band structure and density of states data, respectively. The format for these data objects is the following:
- Band structure data follows the [AiiDA CLI](https://aiida.readthedocs.io/projects/aiida-core/en/latest/reference/command_line.html#reference-command-line) export format that can be generated from an [AiiDA BandsData](https://aiida.readthedocs.io/projects/aiida-core/en/v2.6.2/topics/data_types.html#topics-data-types-materials-bands) node with the following command:
```bash
verdi data band export --format=json
```
- The density of states data uses a custom format, with a a valid example being:
```python
dos_data = {
"fermi_energy": -7.0,
"dos": [
{
"label": "Total DOS", # required
"x": [0.0, 0.1, 0.2], # required
"y": [1.2, 3.2, 0.0], # required
"lineStyle": "dash", # optional
"borderColor": "#41e2b3", # optional
"backgroundColor": "#51258b", # optional
},
{
"label": "Co",
"x": [0.0, 0.1, 0.2],
"y": [1.2, 3.2, 0.0],
"lineStyle": "solid",
"borderColor": "#43ee8b",
"backgroundColor": "#59595c",
},
],
}
```
For more detailed usage, see `example/example.ipynb` and for more example input files see `example/data`.
## 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 `examples/example.ipynb` in Jupyter notebook or lab 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-bandsplot/actions/workflows/screenshot-comparison.yml)
The `screenshot comparison` test will generate images of the widget using `selenium` and `chrome-driver`, and compares them to the reference image in `test/widget-sample.png`.
To update the reference image: download the generated image from the Github Workflow step called "Upload screenshots" and replace `test/widget-sample.png`.
## 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](http://www.osscar.org) project.
