fix dependencies; update example

README.md

@@ -8,12 +8,14 @@ The primary input is a crystal structure, which is parsed by [seekpath](https://
 
 This repo is bootstrapped with `npm create anywidget@latest`.
 
-## Installation
+## Installation & usage
 
 ```sh
 pip install widget-bzvisualizer
 ```
 
+For usage examples, see `example/example.ipynb`.
+
 ## Development
 
 Install the python code:

example/example.ipynb

@@ -1,78 +1,86 @@
 {
-	"cells": [
-		{
-			"cell_type": "code",
-			"execution_count": null,
-			"metadata": {},
-			"outputs": [],
-			"source": [
-				"%load_ext autoreload\n",
-				"%autoreload 2\n",
-				"%env ANYWIDGET_HMR=1"
-			]
-		},
-		{
-			"cell_type": "code",
-			"execution_count": null,
-			"metadata": {},
-			"outputs": [],
-			"source": [
-				"from widget_bzvisualizer import BZVisualizer\n",
-				"import ase.io\n",
-				"\n",
-				"def load_cif_cell_info(cif):\n",
-				"    \"\"\"Loads cell, relative positions and atom numbers from a CIF file\"\"\"\n",
-				"    struct = ase.io.read(cif)\n",
-				"    return struct.cell, struct.get_scaled_positions(), struct.numbers"
-			]
-		},
-		{
-			"cell_type": "code",
-			"execution_count": null,
-			"metadata": {},
-			"outputs": [],
-			"source": [
-				"cell, rel_coords, atom_numbers = load_cif_cell_info(\"./mc3d-10.cif\")\n",
-				"bz = BZVisualizer(cell, rel_coords, atom_numbers)\n",
-				"bz"
-			]
-		},
-		{
-			"cell_type": "code",
-			"execution_count": null,
-			"metadata": {},
-			"outputs": [],
-			"source": [
-				"cell, rel_coords, atom_numbers = load_cif_cell_info(\"./mc3d-10016.cif\")\n",
-				"bz = BZVisualizer(cell, rel_coords, atom_numbers, width=\"300px\", height=\"300px\")\n",
-				"bz"
-			]
-		},
-		{
-			"cell_type": "markdown",
-			"metadata": {},
-			"source": []
-		}
-	],
-	"metadata": {
-		"kernelspec": {
-			"display_name": "Python 3",
-			"language": "python",
-			"name": "python3"
-		},
-		"language_info": {
-			"codemirror_mode": {
-				"name": "ipython",
-				"version": 3
-			},
-			"file_extension": ".py",
-			"mimetype": "text/x-python",
-			"name": "python",
-			"nbconvert_exporter": "python",
-			"pygments_lexer": "ipython3",
-			"version": "3.10.0"
-		}
-	},
-	"nbformat": 4,
-	"nbformat_minor": 2
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# This cell is only needed for development!\n",
+    "%load_ext autoreload\n",
+    "%autoreload 2\n",
+    "%env ANYWIDGET_HMR=1"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from widget_bzvisualizer import BZVisualizer\n",
+    "\n",
+    "cell = [\n",
+    "    [5.0, 0.0, 0.0],\n",
+    "    [0.0, 5.0, 0.0],\n",
+    "    [0.0, 0.0, 5.0],\n",
+    "]\n",
+    "# atomic coordinates in terms of unit vectors\n",
+    "rel_coords = [[0.0, 0.0, 0.0]]\n",
+    "# element numbers of atoms\n",
+    "atom_numbers = [6]\n",
+    "\n",
+    "bz = BZVisualizer(cell, rel_coords, atom_numbers, width=\"100%\", height=\"400px\")\n",
+    "display(bz)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Load info with ASE\n",
+    "# NOTE: (ASE is not included as a direct dependency, needs to be installed separately)\n",
+    "import ase.io\n",
+    "\n",
+    "def load_cell_info_ase(file):\n",
+    "    \"\"\"Loads cell, relative positions and atom numbers from a CIF file\"\"\"\n",
+    "    struct = ase.io.read(file)\n",
+    "    return struct.cell, struct.get_scaled_positions(), struct.numbers\n",
+    "\n",
+    "cell, rel_coords, atom_numbers = load_cell_info_ase(\"./mc3d-10016.cif\")\n",
+    "bz2 = BZVisualizer(cell, rel_coords, atom_numbers)\n",
+    "display(bz2)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3 (ipykernel)",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.10.0"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 4
 }

js/widget.js

@@ -8,13 +8,13 @@ function render({ model, el }) {
   container.style.height = model.get("height");
   container.style.margin = "0 auto";
 
-  el.appendChild(container);
-
   let mainBZVisualizer = createBZVisualizer(container, getSeekpathData());
 
   model.on("change:seekpath_data", () => {
     mainBZVisualizer.loadBZ(getSeekpathData());
   });
+
+  el.appendChild(container);
 }
 
 export default { render };

package.json

@@ -7,6 +7,6 @@
     "esbuild": "^0.20.0"
   },
   "dependencies": {
-    "brillouinzone-visualizer": "^0.3.1"
+    "brillouinzone-visualizer": "^0.3.2"
   }
 }

pyproject.toml

@@ -5,11 +5,21 @@ build-backend = "hatchling.build"
 [project]
 name = "widget-bzvisualizer"
 version = "0.2.1"
-dependencies = ["anywidget"]
+dependencies = [
+  "anywidget~=0.9.3",
+  "numpy~=1.21",
+  "scipy~=1.10",
+  "seekpath~=2.1",
+]
 readme = "README.md"
 
 [project.optional-dependencies]
-dev = ["watchfiles", "jupyterlab", "ase", "bumpver==2023.1129"]
+dev = [
+  "watchfiles",
+  "jupyterlab",
+  "ase",
+  "bumpver==2023.1129",
+]
 
 # automatically add the dev feature to the default env (e.g., hatch shell)
 [tool.hatch.envs.default]