├── .github └── workflows │ ├── release_and_publish.yml │ └── screenshot-comparison.yml ├── .gitignore ├── LICENSE.txt ├── README.md ├── example ├── data │ ├── Co_bands.json │ ├── Co_dos.json │ ├── Si_bands.json │ ├── Si_bands_Shifted.json │ └── Si_dos.json ├── demo.gif └── example.ipynb ├── js └── widget.jsx ├── package-lock.json ├── package.json ├── pyproject.toml ├── src └── widget_bandsplot │ └── __init__.py └── test ├── test.py ├── test_figures.py └── widget-sample.png /.github/workflows/release_and_publish.yml: -------------------------------------------------------------------------------- 1 | --- 2 | name: Release on Github and publish on PyPI 3 | 4 | on: 5 | push: 6 | tags: 7 | # After vMajor.Minor.Patch _anything_ is allowed (without "/") ! 8 | - v[0-9]+.[0-9]+.[0-9]+* 9 | 10 | jobs: 11 | release_and_publish: 12 | runs-on: ubuntu-latest 13 | if: github.repository == 'osscar-org/widget-bandsplot' && startsWith(github.ref, 'refs/tags/v') 14 | 15 | steps: 16 | - name: Checkout code 17 | uses: actions/checkout@v3 18 | 19 | - name: Set up Python 3.10 20 | uses: actions/setup-python@v5 21 | with: 22 | python-version: "3.10" 23 | 24 | - name: Install pypa/build 25 | run: | 26 | python -m pip install build 27 | 28 | - name: Build source distribution 29 | run: python -m build . --wheel --sdist 30 | 31 | - name: Create release 32 | uses: softprops/action-gh-release@v2 33 | with: 34 | files: | 35 | dist/* 36 | generate_release_notes: true 37 | 38 | - name: Publish package to PyPI 39 | uses: pypa/gh-action-pypi-publish@release/v1 40 | with: 41 | user: __token__ 42 | password: ${{ secrets.PYPI_API_TOKEN }} 43 | -------------------------------------------------------------------------------- /.github/workflows/screenshot-comparison.yml: -------------------------------------------------------------------------------- 1 | name: Screenshot comparison 2 | 3 | on: 4 | push: 5 | branches: 6 | - "*" 7 | pull_request: 8 | branches: 9 | - "*" 10 | 11 | jobs: 12 | check-screenshot: 13 | name: Check Screenshot 14 | runs-on: ubuntu-latest 15 | steps: 16 | - name: Checkout 17 | uses: actions/checkout@v4 18 | - name: Install node 19 | uses: actions/setup-node@v4 20 | with: 21 | node-version: "21.x" 22 | - name: Install Python 23 | uses: actions/setup-python@v5 24 | with: 25 | python-version: "3.11" 26 | architecture: "x64" 27 | - name: Install dependencies 28 | run: | 29 | pip install --upgrade pip 30 | pip install --upgrade jupyterlab 31 | pip install --upgrade voila 32 | pip install --upgrade voila-osscar-template 33 | pip install -e . 34 | pip install --upgrade selenium 35 | pip install --upgrade Pillow 36 | pip install --upgrade pytest 37 | 38 | - name: Run the voila server 39 | run: | 40 | voila --template=osscar --enable_nbextensions=True example/ --port 8383 --no-browser & 41 | 42 | - uses: nanasess/setup-chromedriver@master 43 | - name: Generate the screenshots 44 | run: | 45 | export DISPLAY=:99 46 | chromedriver --url-base=/wd/hub & 47 | sudo Xvfb -ac :99 -screen 0 1280x1024x24 > /dev/null 2>&1 & # optional 48 | python3 $GITHUB_WORKSPACE/test/test.py 49 | 50 | - name: Upload screenshots 51 | uses: actions/upload-artifact@v4 52 | with: 53 | name: artifact 54 | path: "./*.png" 55 | 56 | - name: Compare the screenshots to the reference one 57 | run: | 58 | python3 $GITHUB_WORKSPACE/test/test_figures.py 59 | -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | node_modules 2 | .venv 3 | dist 4 | .DS_Store 5 | 6 | # Python 7 | __pycache__ 8 | .ipynb_checkpoints 9 | 10 | src/widget_bandsplot/static 11 | 12 | .vscode 13 | .env 14 | -------------------------------------------------------------------------------- /LICENSE.txt: -------------------------------------------------------------------------------- 1 | BSD 3-Clause License 2 | 3 | Copyright (c) 2024, OSSCAR (Open Software Services for Classrooms and Research) 4 | team, EPFL, Lausanne, Switzerland 5 | 6 | Redistribution and use in source and binary forms, with or without 7 | modification, are permitted provided that the following conditions are met: 8 | 9 | 1. Redistributions of source code must retain the above copyright notice, this 10 | list of conditions and the following disclaimer. 11 | 12 | 2. Redistributions in binary form must reproduce the above copyright notice, 13 | this list of conditions and the following disclaimer in the documentation 14 | and/or other materials provided with the distribution. 15 | 16 | 3. Neither the name of the copyright holder nor the names of its 17 | contributors may be used to endorse or promote products derived from 18 | this software without specific prior written permission. 19 | 20 | THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" 21 | AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE 22 | IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE 23 | DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE 24 | FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL 25 | DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR 26 | SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER 27 | CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, 28 | OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE 29 | OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 30 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # `widget-bandsplot`: Jupyter Widget to Plot Band Structure and Density of States 2 | 3 | [![PyPI version](https://badge.fury.io/py/widget-bandsplot.svg)](https://badge.fury.io/py/widget-bandsplot) 4 | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/osscar-org/widget-bandsplot/main?labpath=%2Fexample%2Fexample.ipynb) 5 | [![screenshot comparison](https://github.com/osscar-org/widget-bandsplot/actions/workflows/screenshot-comparison.yml/badge.svg)](https://github.com/osscar-org/widget-bandsplot/actions/workflows/screenshot-comparison.yml) 6 | 7 | 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/). 8 | 9 | 10 | 11 | ## Installation 12 | 13 | ```sh 14 | pip install widget-bandsplot 15 | ``` 16 | 17 | ## Usage 18 | 19 | Minimal usage example of the widget is the following: 20 | 21 | ```python 22 | widget = BandsPlotWidget( 23 | bands = [bands_data], 24 | dos = dos_data, 25 | energy_range = [-10.0, 10.0], 26 | format_settings = { 27 | "showFermi": True, 28 | "showLegend": True, 29 | } 30 | ) 31 | display(widget) 32 | ``` 33 | 34 | 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: 35 | 36 | - 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: 37 | ```bash 38 | verdi data band export --format=json 39 | ``` 40 | - The density of states data uses a custom format, with a a valid example being: 41 | ```python 42 | dos_data = { 43 | "fermi_energy": -7.0, 44 | "dos": [ 45 | { 46 | "label": "Total DOS", # required 47 | "x": [0.0, 0.1, 0.2], # required 48 | "y": [1.2, 3.2, 0.0], # required 49 | "lineStyle": "dash", # optional 50 | "borderColor": "#41e2b3", # optional 51 | "backgroundColor": "#51258b", # optional 52 | }, 53 | { 54 | "label": "Co", 55 | "x": [0.0, 0.1, 0.2], 56 | "y": [1.2, 3.2, 0.0], 57 | "lineStyle": "solid", 58 | "borderColor": "#43ee8b", 59 | "backgroundColor": "#59595c", 60 | }, 61 | ], 62 | } 63 | ``` 64 | 65 | For more detailed usage, see `example/example.ipynb` and for more example input files see `example/data`. 66 | 67 | ## Development 68 | 69 | Install the python code: 70 | 71 | ```sh 72 | pip install -e .[dev] 73 | ``` 74 | 75 | You then need to install the JavaScript dependencies and run the development server. 76 | 77 | ```sh 78 | npm install 79 | npm run dev 80 | ``` 81 | 82 | Open `examples/example.ipynb` in Jupyter notebook or lab to start developing. Changes made in `js/` will be reflected in the notebook. 83 | 84 | ### Releasing and publishing a new version 85 | 86 | In order to make a new release of the library and publish to PYPI, run 87 | 88 | ```bash 89 | bumpver update --major/--minor/--patch 90 | ``` 91 | 92 | This will 93 | 94 | - update version numbers, make a corresponding `git commit` and a `git tag`; 95 | - push this commit and tag to Github, which triggers the Github Action that makes a new Github Release and publishes the package to PYPI. 96 | 97 | ### Github workflow testing 98 | 99 | [![screenshot comparison](https://github.com/osscar-org/widget-bandsplot/actions/workflows/screenshot-comparison.yml/badge.svg)](https://github.com/osscar-org/widget-bandsplot/actions/workflows/screenshot-comparison.yml) 100 | 101 | 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`. 102 | 103 | To update the reference image: download the generated image from the Github Workflow step called "Upload screenshots" and replace `test/widget-sample.png`. 104 | 105 | ## How to cite 106 | 107 | When using the content of this repository, please cite the following two articles: 108 | 109 | 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). 110 | https://doi.org/10.1016/j.cpc.2022.108546 111 | 112 | 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). 113 | https://doi.org/10.1016/j.cpc.2024.109353 114 | 115 | 116 | ## Acknowledgements 117 | 118 | We acknowledge support from the EPFL Open Science Fund via the [OSSCAR](http://www.osscar.org) project. 119 | 120 | 121 | -------------------------------------------------------------------------------- /example/data/Si_bands.json: -------------------------------------------------------------------------------- 1 | { 2 | "label": "", 3 | "path": [ 4 | ["GAMMA", "X"], 5 | ["X", "U"], 6 | ["K", "GAMMA"], 7 | ["GAMMA", "L"], 8 | ["L", "W"], 9 | ["W", "X"] 10 | ], 11 | "paths": [ 12 | { 13 | "length": 44, 14 | "from": "GAMMA", 15 | "to": "X", 16 | "values": [ 17 | [ 18 | -5.90663275395419, -5.904404108160811, -5.897718800307837, 19 | -5.886578698811133, -5.870986508242983, -5.850947533128953, 20 | -5.82646693649478, 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P. 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0.0316, 0.0298, 287 | 0.0294, 0.03, 0.031, 0.03, 0.0237, 0.01142, 0.0084, 0.00576, 0.00356, 288 | 0.001834, 0.000654, 6.1e-5, 0.0 289 | ], 290 | "lineStyle": "solid", 291 | "borderColor": "#232db9", 292 | "backgroundColor": "#296eb3", 293 | "label": "Si PY" 294 | } 295 | ] 296 | } 297 | -------------------------------------------------------------------------------- /example/demo.gif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/osscar-org/widget-bandsplot/e0cf6047f52fd3b19097223c74de4955e4877661/example/demo.gif -------------------------------------------------------------------------------- /example/example.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "markdown", 5 | "metadata": {}, 6 | "source": [ 7 | "# **A Jupyter widget to plot the bandstructure and density of states (DOS)**\n", 8 | "\n", 9 | "
" 10 | ] 11 | }, 12 | { 13 | "cell_type": "markdown", 14 | "metadata": {}, 15 | "source": [ 16 | "This is a Jupyter widget, which plots the bandstructure and density of states from given json files.\n", 17 | "\n", 18 | "## Input json files\n", 19 | "\n", 20 | "On the left, it plots the bandstructures. One can input several bandstructure json files as a list.\n", 21 | "The figure on the right shows the density of states, which can only show one DOS plot. The json files\n", 22 | "for the bandstructures can be generated from AiiDA with the verdi command:\n", 23 | "\n", 24 | "```bash\n", 25 | "verdi data bands export --format json \n", 26 | "```\n", 27 | "\n", 28 | "The json format for the DOS can be checked from the example data files, e.g. `data/Si_dos.json`.\n", 29 | "\n", 30 | "## Note on Fermi energy\n", 31 | "\n", 32 | "The Fermi energy is reading from the bands and DOS json files. And bandstructure and density \n", 33 | "of states plots are aligned to the Fermi energy (shift the Fermi energy to zero).\n", 34 | "\n", 35 | "In the default plot for the DOS, there is a horizontal line to highlight the Fermi level. One \n", 36 | "can turn it off by setting showFermi = False. The legend of the DOS can be turned off\n", 37 | "by set showLegend = False." 38 | ] 39 | }, 40 | { 41 | "cell_type": "markdown", 42 | "metadata": {}, 43 | "source": [ 44 | "## Import modules and load example data files" 45 | ] 46 | }, 47 | { 48 | "cell_type": "code", 49 | "execution_count": null, 50 | "metadata": {}, 51 | "outputs": [], 52 | "source": [ 53 | "# This cell is only needed for development, for javascript changes to be reflected in the notebook automatically.\n", 54 | "%load_ext autoreload\n", 55 | "%autoreload 2\n", 56 | "%env ANYWIDGET_HMR=1" 57 | ] 58 | }, 59 | { 60 | "cell_type": "code", 61 | "execution_count": null, 62 | "metadata": {}, 63 | "outputs": [], 64 | "source": [ 65 | "from widget_bandsplot import BandsPlotWidget\n", 66 | "\n", 67 | "import json\n", 68 | "\n", 69 | "def load_file(filename):\n", 70 | " with open(filename, 'r') as fhandle:\n", 71 | " return json.load(fhandle)\n", 72 | "\n", 73 | "si_bands = load_file(\"./data/Si_bands.json\")\n", 74 | "si_dos = load_file(\"./data/Si_dos.json\")\n", 75 | "co_bands = load_file(\"./data/Co_bands.json\")\n", 76 | "co_dos = load_file(\"./data/Co_dos.json\")\n", 77 | "si_bands_shifted = load_file(\"./data/Si_bands_Shifted.json\")" 78 | ] 79 | }, 80 | { 81 | "cell_type": "markdown", 82 | "metadata": {}, 83 | "source": [ 84 | "## Plot the Si bandstructure and density of states" 85 | ] 86 | }, 87 | { 88 | "cell_type": "code", 89 | "execution_count": null, 90 | "metadata": {}, 91 | "outputs": [], 92 | "source": [ 93 | "w1 = BandsPlotWidget(\n", 94 | " bands = [si_bands],\n", 95 | " dos = si_dos,\n", 96 | " energy_range = [-10.0, 10.0],\n", 97 | " format_settings = {\n", 98 | " \"showFermi\": True,\n", 99 | " \"showLegend\": True,\n", 100 | " }\n", 101 | ")\n", 102 | "display(w1)" 103 | ] 104 | }, 105 | { 106 | "cell_type": "markdown", 107 | "metadata": {}, 108 | "source": [ 109 | "## Plot the Co bandstructure and density of states (spin polarized)" 110 | ] 111 | }, 112 | { 113 | "cell_type": "code", 114 | "execution_count": null, 115 | "metadata": {}, 116 | "outputs": [], 117 | "source": [ 118 | "w2 = BandsPlotWidget(\n", 119 | " bands=[co_bands],\n", 120 | " dos=co_dos,\n", 121 | " energy_range = [-10.0, 10.0],\n", 122 | " bands_color = [[\"red\", \"blue\"]],\n", 123 | " format_settings = {\n", 124 | " \"showFermi\": True,\n", 125 | " \"showLegend\": True,\n", 126 | " }\n", 127 | ")\n", 128 | "\n", 129 | "display(w2)" 130 | ] 131 | }, 132 | { 133 | "cell_type": "markdown", 134 | "metadata": {}, 135 | "source": [ 136 | "## Only plot the density of states for Co" 137 | ] 138 | }, 139 | { 140 | "cell_type": "code", 141 | "execution_count": null, 142 | "metadata": {}, 143 | "outputs": [], 144 | "source": [ 145 | "w3 = BandsPlotWidget(\n", 146 | " dos=co_dos,\n", 147 | " energy_range = [-10.0, 10.0],\n", 148 | " format_settings = {\n", 149 | " \"showFermi\": True,\n", 150 | " \"showLegend\": True,\n", 151 | " } \n", 152 | ")\n", 153 | "\n", 154 | "display(w3)" 155 | ] 156 | }, 157 | { 158 | "cell_type": "markdown", 159 | "metadata": {}, 160 | "source": [ 161 | "## Only plot the Si bandstructure" 162 | ] 163 | }, 164 | { 165 | "cell_type": "code", 166 | "execution_count": null, 167 | "metadata": {}, 168 | "outputs": [], 169 | "source": [ 170 | "w4 = BandsPlotWidget(\n", 171 | " bands=[si_bands],\n", 172 | " energy_range = [-10.0, 10.0]\n", 173 | ")\n", 174 | "display(w4)" 175 | ] 176 | }, 177 | { 178 | "cell_type": "markdown", 179 | "metadata": {}, 180 | "source": [ 181 | "## Plot two bandstructure data" 182 | ] 183 | }, 184 | { 185 | "cell_type": "code", 186 | "execution_count": null, 187 | "metadata": {}, 188 | "outputs": [], 189 | "source": [ 190 | "w5 = BandsPlotWidget(\n", 191 | " bands=[si_bands, si_bands_shifted],\n", 192 | " dos=si_dos,\n", 193 | " energy_range = [-10.0, 10.0],\n", 194 | " bands_color=['red', 'green']\n", 195 | ")\n", 196 | "display(w5)" 197 | ] 198 | }, 199 | { 200 | "cell_type": "code", 201 | "execution_count": null, 202 | "metadata": {}, 203 | "outputs": [], 204 | "source": [] 205 | } 206 | ], 207 | "metadata": { 208 | "kernelspec": { 209 | "display_name": "Python 3 (ipykernel)", 210 | "language": "python", 211 | "name": "python3" 212 | }, 213 | "language_info": { 214 | "codemirror_mode": { 215 | "name": "ipython", 216 | "version": 3 217 | }, 218 | "file_extension": ".py", 219 | "mimetype": "text/x-python", 220 | "name": "python", 221 | "nbconvert_exporter": "python", 222 | "pygments_lexer": "ipython3", 223 | "version": "3.10.0" 224 | }, 225 | "voila": { 226 | "authors": "Dou Du and Giovanni Pizzi" 227 | } 228 | }, 229 | "nbformat": 4, 230 | "nbformat_minor": 4 231 | } 232 | -------------------------------------------------------------------------------- /js/widget.jsx: -------------------------------------------------------------------------------- 1 | import * as React from "react"; 2 | import { createRender, useModelState } from "@anywidget/react"; 3 | 4 | import BandsVisualizer from "mc-react-bands"; 5 | 6 | // register chart.js plugins 7 | import Chart from "chart.js/auto"; 8 | 9 | // This line seems to break vscode jupyter visualizer. 10 | // But Jupyter notebook and lab are working correctly. 11 | import zoomPlugin from "chartjs-plugin-zoom"; 12 | 13 | import annotationPlugin from "chartjs-plugin-annotation"; 14 | Chart.register(zoomPlugin); 15 | Chart.register(annotationPlugin); 16 | // ---- 17 | 18 | function isEmptyObject(obj) { 19 | return ( 20 | typeof obj === "object" && obj !== null && Object.keys(obj).length === 0 21 | ); 22 | } 23 | 24 | function isEmptyList(list) { 25 | return !list.length; 26 | } 27 | 28 | const render = createRender(() => { 29 | const [bandsDataList, setBandsDataList] = useModelState("bands"); 30 | const [dos, setDos] = useModelState("dos"); 31 | const [energyRange, setEnergyRange] = useModelState("energy_range"); 32 | const [dosRange, setDosRange] = useModelState("dos_range"); 33 | const [bandsColorInfo, setBandsColorInfo] = useModelState("bands_color"); 34 | const [formatSettings, setFormatSettings] = useModelState("format_settings"); 35 | 36 | return ( 37 | 45 | ); 46 | }); 47 | 48 | export default { render }; 49 | -------------------------------------------------------------------------------- /package-lock.json: -------------------------------------------------------------------------------- 1 | { 2 | "name": "widget-bandsplot", 3 | "lockfileVersion": 3, 4 | "requires": true, 5 | "packages": { 6 | "": { 7 | "dependencies": { 8 | "@anywidget/react": "^0.0.4", 9 | "chart.js": "^4.4.2", 10 | "chartjs-plugin-annotation": "^3.0.1", 11 | "chartjs-plugin-zoom": "^2.0.1", 12 | "mc-react-bands": "^0.5.3", 13 | "react": "^18.2.0", 14 | "react-dom": "^18.2.0" 15 | }, 16 | "devDependencies": { 17 | "esbuild": "^0.20.0" 18 | } 19 | }, 20 | "node_modules/@anywidget/react": { 21 | "version": "0.0.4", 22 | "resolved": "https://registry.npmjs.org/@anywidget/react/-/react-0.0.4.tgz", 23 | "integrity": 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"^18.2.0" 14 | }, 15 | "devDependencies": { 16 | "esbuild": "^0.20.0" 17 | } 18 | } 19 | -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- 1 | [build-system] 2 | requires = ["hatchling"] 3 | build-backend = "hatchling.build" 4 | 5 | [project] 6 | name = "widget-bandsplot" 7 | description = 'A Jupyter widget to plot band structure and density of states.' 8 | version = "0.7.4" 9 | dependencies = ["anywidget~=0.9.13"] 10 | authors = [{ name = "The OSSCAR team" }] 11 | readme = "README.md" 12 | keywords = [ 13 | 'jupyter', 14 | 'jupyterlab', 15 | 'widget', 16 | 'anywidget', 17 | 'osscar', 18 | 'electronic-structure', 19 | 'phonons', 20 | ] 21 | classifiers = [ 22 | 'Development Status :: 5 - Production/Stable', 23 | 'Framework :: Jupyter', 24 | 'Framework :: Jupyter :: JupyterLab', 25 | 'Programming Language :: Python', 26 | 'Programming Language :: Python :: 3.9', 27 | 'Programming Language :: Python :: 3.10', 28 | 'Programming Language :: Python :: 3.11', 29 | 'Topic :: Scientific/Engineering', 30 | ] 31 | license = { file = 'LICENSE.txt' } 32 | requires-python = '>=3.9' 33 | 34 | [project.urls] 35 | Home = 'https://www.osscar.org/' 36 | Source = 'https://github.com/osscar-org/widget-bandsplot' 37 | 38 | [project.optional-dependencies] 39 | dev = ["watchfiles", "jupyterlab", "notebook", "bumpver>=2023.1129"] 40 | 41 | # automatically add the dev feature to the default env (e.g., hatch shell) 42 | [tool.hatch.envs.default] 43 | features = ["dev"] 44 | 45 | 46 | [tool.hatch.build] 47 | only-packages = true 48 | artifacts = ["src/widget_bandsplot/static/*"] 49 | 50 | [tool.hatch.build.hooks.jupyter-builder] 51 | build-function = "hatch_jupyter_builder.npm_builder" 52 | ensured-targets = ["src/widget_bandsplot/static/widget.js"] 53 | skip-if-exists = ["src/widget_bandsplot/static/widget.js"] 54 | dependencies = ["hatch-jupyter-builder>=0.5.0"] 55 | 56 | [tool.hatch.build.hooks.jupyter-builder.build-kwargs] 57 | npm = "npm" 58 | build_cmd = "build" 59 | 60 | [tool.bumpver] 61 | current_version = "v0.7.4" 62 | version_pattern = "vMAJOR.MINOR.PATCH[PYTAGNUM]" 63 | commit_message = "Bump version {old_version} -> {new_version}" 64 | commit = true 65 | tag = true 66 | push = true 67 | 68 | [tool.bumpver.file_patterns] 69 | "pyproject.toml" = [ 70 | 'version = "{pep440_version}"', 71 | 'current_version = "{version}"', 72 | ] 73 | -------------------------------------------------------------------------------- /src/widget_bandsplot/__init__.py: -------------------------------------------------------------------------------- 1 | import importlib.metadata 2 | import pathlib 3 | 4 | import anywidget 5 | import traitlets as tl 6 | 7 | try: 8 | __version__ = importlib.metadata.version("widget_bandsplot") 9 | except importlib.metadata.PackageNotFoundError: 10 | __version__ = "unknown" 11 | 12 | 13 | class BandsPlotWidget(anywidget.AnyWidget): 14 | _esm = pathlib.Path(__file__).parent / "static" / "widget.js" 15 | _css = pathlib.Path(__file__).parent / "static" / "widget.css" 16 | 17 | bands = tl.List([]).tag(sync=True) 18 | dos = tl.Dict().tag(sync=True) 19 | energy_range = tl.List([-10.0, 10.0]).tag(sync=True) 20 | dos_range = tl.List([]).tag(sync=True) 21 | bands_color = tl.List([]).tag(sync=True) 22 | 23 | # Formatting settings: 24 | # * showFermi 25 | # * showLegend 26 | # * bandsYlabel 27 | format_settings = tl.Dict({}).tag(sync=True) 28 | 29 | def __init__( 30 | self, 31 | **kwargs, 32 | ): 33 | """The traitlets defined above are possible kwargs.""" 34 | super().__init__(**kwargs) 35 | -------------------------------------------------------------------------------- /test/test.py: -------------------------------------------------------------------------------- 1 | # Generated by Selenium IDE 2 | import pytest 3 | import time 4 | import json 5 | import os 6 | from selenium import webdriver 7 | from selenium.webdriver.chrome.options import Options 8 | from selenium.webdriver.common.by import By 9 | from selenium.webdriver.common.action_chains import ActionChains 10 | from selenium.webdriver.support import expected_conditions 11 | from selenium.webdriver.support.wait import WebDriverWait 12 | from selenium.webdriver.common.keys import Keys 13 | from selenium.webdriver.common.desired_capabilities import DesiredCapabilities 14 | 15 | class test_widget(): 16 | def setup_method(self, method): 17 | options = Options() 18 | cwd = os.getcwd() 19 | options.add_argument("--headless") 20 | options.add_argument("--window-size=1280x1500") 21 | options.add_experimental_option("prefs", {"download.default_directory": cwd}) 22 | self.driver = webdriver.Chrome(options=options) 23 | self.vars = {} 24 | 25 | def teardown_method(self, method): 26 | self.driver.quit() 27 | 28 | def download_widget_image(self): 29 | self.driver.get("http://localhost:8383/voila/render/example.ipynb") 30 | time.sleep(3) 31 | self.driver.save_screenshot("widget-01.png") 32 | 33 | self.driver.find_element(By.CLASS_NAME, 'bands-widget-all').click() 34 | time.sleep(3) 35 | 36 | #Move to the end of the page 37 | self.driver.find_element(By.TAG_NAME, 'body').send_keys(Keys.END) 38 | time.sleep(3) 39 | self.driver.save_screenshot("widget-02.png") 40 | 41 | test = test_widget() 42 | test.setup_method('Chrome') 43 | test.download_widget_image() 44 | test.teardown_method('Chrome') 45 | 46 | -------------------------------------------------------------------------------- /test/test_figures.py: -------------------------------------------------------------------------------- 1 | from PIL import Image, ImageChops, ImageStat 2 | 3 | image1 = Image.open('widget-01.png') 4 | image2 = Image.open('test/widget-sample.png') 5 | 6 | diff = ImageChops.difference(image1, image2) 7 | stat = ImageStat.Stat(diff) 8 | 9 | if sum(stat.mean) == 0: 10 | print('images are the same') 11 | else: 12 | raise Exception("The result is NOT the same as expected. Please check matplotlib version.") 13 | -------------------------------------------------------------------------------- /test/widget-sample.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/osscar-org/widget-bandsplot/e0cf6047f52fd3b19097223c74de4955e4877661/test/widget-sample.png --------------------------------------------------------------------------------