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chore: clear outputs
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VsevolodX committed Jul 19, 2024
1 parent 11c66fc commit 332da24
Showing 1 changed file with 19 additions and 106 deletions.
125 changes: 19 additions & 106 deletions other/materials_designer/create_point_defect.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -53,14 +53,10 @@
"SUPERCELL_MATRIX = [[3, 0, 0], [0, 3, 0], [0, 0, 3]] "
],
"metadata": {
"collapsed": false,
"ExecuteTime": {
"end_time": "2024-07-08T18:26:34.423435Z",
"start_time": "2024-07-08T18:26:34.414625Z"
}
"collapsed": false
},
"id": "9d8b1890b34d850a",
"execution_count": 1
"execution_count": null
},
{
"cell_type": "markdown",
Expand All @@ -86,14 +82,10 @@
" await install_packages(\"create_point_defect.ipynb\", \"../../config.yml\")"
],
"metadata": {
"collapsed": false,
"ExecuteTime": {
"end_time": "2024-07-08T18:26:34.430528Z",
"start_time": "2024-07-08T18:26:34.426101Z"
}
"collapsed": false
},
"id": "ef664b14457530fd",
"execution_count": 2
"execution_count": null
},
{
"cell_type": "markdown",
Expand All @@ -108,31 +100,7 @@
},
{
"cell_type": "code",
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Data from 0-Ni has been read successfully.\n",
"Data from 1-Graphene has been read successfully.\n",
"Data from 2-WS2 has been read successfully.\n",
"Data from 3-BN has been read successfully.\n",
"Data from 4-Te2Mo has been read successfully.\n",
"Data from 5-HfO2 has been read successfully.\n",
"Data from C2(001)-Ni4(111), Interface, Strain 0.105% has been read successfully.\n",
"Data from C2(001)-Ni4(111), Interface, Strain 0.105pc has been read successfully.\n",
"Data from C2(001)-Ni4(111), Interface, Strain 0.105pct has been read successfully.\n",
"Data from Cu1 Ni26 C18, Substitution Cu Defect has been read successfully.\n",
"Data from Cu1 Ni26, Substitution Cu Defect has been read successfully.\n",
"Data from Cu1 Ni26 has been read successfully.\n",
"Data from Cu1 Ni27 C18, Interstitial Cu Defect has been read successfully.\n",
"Data from Cu1 Ni27, Interstitial Cu Defect has been read successfully.\n",
"Data from Ni26, Vacancy Defect has been read successfully.\n",
"Data from Ni26, Vacancy Cu Defect has been read successfully.\n",
"Data from Ni26, Vacancy None Defect has been read successfully.\n"
]
}
],
"outputs": [],
"source": [
"from mat3ra.made.material import Material\n",
"from utils.jupyterlite import get_data\n",
Expand All @@ -142,14 +110,10 @@
"materials = list(map(Material, globals()[\"materials_in\"]))"
],
"metadata": {
"collapsed": false,
"ExecuteTime": {
"end_time": "2024-07-08T18:26:35.027723Z",
"start_time": "2024-07-08T18:26:34.432410Z"
}
"collapsed": false
},
"id": "be38fdda1984c654",
"execution_count": 3
"execution_count": null
},
{
"cell_type": "markdown",
Expand All @@ -163,20 +127,7 @@
},
{
"cell_type": "code",
"outputs": [
{
"data": {
"text/plain": "GridBox(children=(VBox(children=(Label(value='Ni27 - Material - rotation: 0x', layout=Layout(align_self='cente…",
"application/vnd.jupyter.widget-view+json": {
"version_major": 2,
"version_minor": 0,
"model_id": "64aa8a47cf0441ebab5d36e6fd11f1e8"
}
},
"metadata": {},
"output_type": "display_data"
}
],
"outputs": [],
"source": [
"from utils.visualize import visualize_materials as visualize\n",
"from mat3ra.made.tools.build.supercell import create_supercell\n",
Expand All @@ -186,14 +137,10 @@
"visualize(supercell, repetitions=[1, 1, 1], rotation=\"0x\")"
],
"metadata": {
"collapsed": false,
"ExecuteTime": {
"end_time": "2024-07-08T18:26:39.906348Z",
"start_time": "2024-07-08T18:26:35.029705Z"
}
"collapsed": false
},
"id": "e2d24109d3068c9e",
"execution_count": 4
"execution_count": null
},
{
"cell_type": "markdown",
Expand All @@ -219,14 +166,10 @@
"defect_builder_parameters = PointDefectBuilderParameters(center_defect=False)"
],
"metadata": {
"collapsed": false,
"ExecuteTime": {
"end_time": "2024-07-08T18:26:39.929364Z",
"start_time": "2024-07-08T18:26:39.908080Z"
}
"collapsed": false
},
"id": "e385e50ae11ed2b9",
"execution_count": 5
"execution_count": null
},
{
"cell_type": "markdown",
Expand All @@ -248,14 +191,10 @@
"material_with_defect_at_position = create_defect(builder_parameters=defect_builder_parameters, configuration=defect_configuration_with_position)"
],
"metadata": {
"collapsed": false,
"ExecuteTime": {
"end_time": "2024-07-08T18:26:40.047934Z",
"start_time": "2024-07-08T18:26:39.930730Z"
}
"collapsed": false
},
"id": "a990fa35742d7269",
"execution_count": 6
"execution_count": null
},
{
"cell_type": "markdown",
Expand All @@ -269,20 +208,7 @@
},
{
"cell_type": "code",
"outputs": [
{
"data": {
"text/plain": "GridBox(children=(VBox(children=(Label(value='Ni27 - Original material - rotation: -90x', layout=Layout(align_…",
"application/vnd.jupyter.widget-view+json": {
"version_major": 2,
"version_minor": 0,
"model_id": "1e9686b824bd4918bed8d5d1cb285f97"
}
},
"metadata": {},
"output_type": "display_data"
}
],
"outputs": [],
"source": [
"from utils.visualize import visualize_materials as visualize\n",
"\n",
Expand All @@ -292,14 +218,10 @@
" rotation=\"-90x\")"
],
"metadata": {
"collapsed": false,
"ExecuteTime": {
"end_time": "2024-07-08T18:26:40.240615Z",
"start_time": "2024-07-08T18:26:40.050307Z"
}
"collapsed": false
},
"id": "509b18661a069e42",
"execution_count": 7
"execution_count": null
},
{
"cell_type": "markdown",
Expand All @@ -313,16 +235,7 @@
},
{
"cell_type": "code",
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Data for materials written to uploads/Cu1 Ni26, Substitution Cu Defect.json\n",
"Data for materials written to uploads/Cu1 Ni27, Interstitial Cu Defect.json\n"
]
}
],
"outputs": [],
"source": [
"from utils.jupyterlite import set_data\n",
"\n",
Expand All @@ -332,7 +245,7 @@
"collapsed": false
},
"id": "61daa5afcbc078a9",
"execution_count": 8
"execution_count": null
}
],
"metadata": {
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