update the bz visualizer notebook

osscar-org · Jun 6, 2024 · 9fbff87 · 9fbff87
1 parent 1af8153
commit 9fbff87
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Showing 2 changed files with 66 additions and 11 deletions.
diff --git a/widgets/.ipynb_checkpoints/widget_bzvisualizer-checkpoint.ipynb b/widgets/.ipynb_checkpoints/widget_bzvisualizer-checkpoint.ipynb
@@ -6,7 +6,8 @@
    "metadata": {},
    "source": [
     "# `widget-bzvisualizer`: A Jupyter widget to visualize the 1st Brillouin zone and band paths\n",
-    "**Source code**: https://github.com/osscar-org/widget-bzvisualizer\n",
+    "\n",
+    "**Source code**: [https://github.com/osscar-org/widget-bzvisualizer](https://github.com/osscar-org/widget-bzvisualizer) \n",
     "\n",
     "**Introduction**: A Jupyter widget to plot the 1st Brillouin zone and band paths. \n",
     "It uses the Javascript package [tools-seekpath](https://seekpath.readthedocs.io) developed \n",
@@ -52,10 +53,27 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "lattice = np.array([[1, 0, 0], [0, 1, 0], [0, 0, 1]])\n",
+    "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",
-    "w = BZVisualizer(lattice, [[0.0, 0.0, 0.0]], [1], True)\n",
-    "display(w)"
+    "bz = BZVisualizer(\n",
+    "    cell, rel_coords, atom_numbers,\n",
+    "    width=\"100%\", height=\"400px\",\n",
+    "    show_axes=True,\n",
+    "    show_bvectors=True,\n",
+    "    show_pathpoints=True,\n",
+    "    disable_interact_overlay=True,\n",
+    ")\n",
+    "display(bz)"
    ]
   },
   {
@@ -86,7 +104,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "w.kpts = (monkhorst_pack((8, 8, 8))*2*np.pi).tolist()"
+    "bz.kpts = (monkhorst_pack((8, 8, 8))*2*np.pi).tolist()"
    ]
   },
   {
@@ -95,6 +113,16 @@
    "id": "stretch-animal",
    "metadata": {},
    "outputs": [],
+   "source": [
+    "bz.kpts"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "5157f61b-e6da-4167-83f8-771d3eea6e0b",
+   "metadata": {},
+   "outputs": [],
    "source": []
   }
  ],
@@ -114,7 +142,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.7"
+   "version": "3.11.5"
   }
  },
  "nbformat": 4,

diff --git a/widgets/widget_bzvisualizer.ipynb b/widgets/widget_bzvisualizer.ipynb
@@ -53,10 +53,27 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "lattice = np.array([[1, 0, 0], [0, 1, 0], [0, 0, 1]])\n",
+    "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",
-    "w = BZVisualizer(lattice, [[0.0, 0.0, 0.0]], [1], True)\n",
-    "display(w)"
+    "bz = BZVisualizer(\n",
+    "    cell, rel_coords, atom_numbers,\n",
+    "    width=\"100%\", height=\"400px\",\n",
+    "    show_axes=True,\n",
+    "    show_bvectors=True,\n",
+    "    show_pathpoints=True,\n",
+    "    disable_interact_overlay=True,\n",
+    ")\n",
+    "display(bz)"
    ]
   },
   {
@@ -87,7 +104,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "w.kpts = (monkhorst_pack((8, 8, 8))*2*np.pi).tolist()"
+    "bz.kpts = (monkhorst_pack((8, 8, 8))*2*np.pi).tolist()"
    ]
   },
   {
@@ -96,6 +113,16 @@
    "id": "stretch-animal",
    "metadata": {},
    "outputs": [],
+   "source": [
+    "bz.kpts"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "5157f61b-e6da-4167-83f8-771d3eea6e0b",
+   "metadata": {},
+   "outputs": [],
    "source": []
   }
  ],
@@ -115,7 +142,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.7"
+   "version": "3.11.5"
   }
  },
  "nbformat": 4,