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111 changes: 111 additions & 0 deletions
111
docs/contents/user/tools/element/group/ion/get_group_db.ipynb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,111 @@ | ||
| { | ||
| "cells": [ | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": 1, | ||
| "id": "d7c08bc5-fd41-4f3c-8879-0bd4adacd556", | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [ | ||
| "%load_ext autoreload\n", | ||
| "%autoreload 2" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": 2, | ||
| "id": "607973f4-2241-40e3-86da-f704f16fd143", | ||
| "metadata": {}, | ||
| "outputs": [ | ||
| { | ||
| "data": { | ||
| "application/vnd.jupyter.widget-view+json": { | ||
| "model_id": "c15cff678aca4bc0bd1713df93cdbe56", | ||
| "version_major": 2, | ||
| "version_minor": 0 | ||
| }, | ||
| "text/plain": [] | ||
| }, | ||
| "metadata": {}, | ||
| "output_type": "display_data" | ||
| } | ||
| ], | ||
| "source": [ | ||
| "import molsysmt as msm" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "82900f87-29f1-406f-bb90-c4fce9ed9fc4", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "# Get group DB\n", | ||
| "\n", | ||
| "In construction." | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": 7, | ||
| "id": "f9e84e7d-787e-4198-bb22-a43587048c6e", | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [ | ||
| "db_entry = msm.element.group.ion.get_group_db('NA')" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": 8, | ||
| "id": "c71194f1-f77a-4a4c-b205-e9ad6669d952", | ||
| "metadata": {}, | ||
| "outputs": [ | ||
| { | ||
| "data": { | ||
| "text/plain": [ | ||
| "{'name': '\"SODIUM ION\"',\n", | ||
| " 'three_letter_code': 'NA',\n", | ||
| " 'atom_name': ['NA', 'NA'],\n", | ||
| " 'bonds': []}" | ||
| ] | ||
| }, | ||
| "execution_count": 8, | ||
| "metadata": {}, | ||
| "output_type": "execute_result" | ||
| } | ||
| ], | ||
| "source": [ | ||
| "db_entry" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": null, | ||
| "id": "25754eac-cc88-4e84-b502-de6b3eb4b421", | ||
| "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": "3.11.10" | ||
| } | ||
| }, | ||
| "nbformat": 4, | ||
| "nbformat_minor": 5 | ||
| } |
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