diff --git a/widgets/.ipynb_checkpoints/widget_bzvisualizer-checkpoint.ipynb b/widgets/.ipynb_checkpoints/widget_bzvisualizer-checkpoint.ipynb index 6496ac0..a885dd3 100644 --- a/widgets/.ipynb_checkpoints/widget_bzvisualizer-checkpoint.ipynb +++ b/widgets/.ipynb_checkpoints/widget_bzvisualizer-checkpoint.ipynb @@ -29,9 +29,7 @@ "metadata": {}, "outputs": [], "source": [ - "from widget_bzvisualizer import BZVisualizer\n", - "import numpy as np\n", - "from ase.dft.kpoints import *" + "from widget_bzvisualizer import BZVisualizer" ] }, { @@ -42,8 +40,8 @@ "## 2. Initialize the parameters for the widget\n", "\n", "* cell: the cell vectors a, b, c\n", - "* positions: the coordinates of the atoms\n", - "* elements: the elements of the atoms in an array" + "* rel_coods: the coordinates of the atoms in unit vectors\n", + "* atom_numbers: element numbers of the atoms" ] }, { @@ -76,47 +74,6 @@ "display(bz)" ] }, - { - "cell_type": "markdown", - "id": "2bcdc82d-4f4a-4a68-bfac-fa2ca5c553c9", - "metadata": {}, - "source": [ - "```{image} ./images/widget_bzvisualizer.png\n", - ":alt: image periodictable\n", - ":class: bg-primary mb-1\n", - ":width: 500px\n", - ":align: center\n", - "```" - ] - }, - { - "cell_type": "markdown", - "id": "fa2d7943-3705-4d56-8e06-e75c3cc1776f", - "metadata": {}, - "source": [ - "### One can also change the kpoints coordinates in the widget" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "veterinary-objective", - "metadata": {}, - "outputs": [], - "source": [ - "bz.kpts = (monkhorst_pack((8, 8, 8))*2*np.pi).tolist()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "stretch-animal", - "metadata": {}, - "outputs": [], - "source": [ - "bz.kpts" - ] - }, { "cell_type": "code", "execution_count": null, diff --git a/widgets/widget_bzvisualizer.ipynb b/widgets/widget_bzvisualizer.ipynb index 6496ac0..a885dd3 100644 --- a/widgets/widget_bzvisualizer.ipynb +++ b/widgets/widget_bzvisualizer.ipynb @@ -29,9 +29,7 @@ "metadata": {}, "outputs": [], "source": [ - "from widget_bzvisualizer import BZVisualizer\n", - "import numpy as np\n", - "from ase.dft.kpoints import *" + "from widget_bzvisualizer import BZVisualizer" ] }, { @@ -42,8 +40,8 @@ "## 2. Initialize the parameters for the widget\n", "\n", "* cell: the cell vectors a, b, c\n", - "* positions: the coordinates of the atoms\n", - "* elements: the elements of the atoms in an array" + "* rel_coods: the coordinates of the atoms in unit vectors\n", + "* atom_numbers: element numbers of the atoms" ] }, { @@ -76,47 +74,6 @@ "display(bz)" ] }, - { - "cell_type": "markdown", - "id": "2bcdc82d-4f4a-4a68-bfac-fa2ca5c553c9", - "metadata": {}, - "source": [ - "```{image} ./images/widget_bzvisualizer.png\n", - ":alt: image periodictable\n", - ":class: bg-primary mb-1\n", - ":width: 500px\n", - ":align: center\n", - "```" - ] - }, - { - "cell_type": "markdown", - "id": "fa2d7943-3705-4d56-8e06-e75c3cc1776f", - "metadata": {}, - "source": [ - "### One can also change the kpoints coordinates in the widget" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "veterinary-objective", - "metadata": {}, - "outputs": [], - "source": [ - "bz.kpts = (monkhorst_pack((8, 8, 8))*2*np.pi).tolist()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "stretch-animal", - "metadata": {}, - "outputs": [], - "source": [ - "bz.kpts" - ] - }, { "cell_type": "code", "execution_count": null,