add auph3 notebook

mpcontribs-portal/notebooks/contribs.materialsproject.org/auph3.ipynb

@@ -0,0 +1,164 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "naughty-saver",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from mpcontribs.client import Client\n",
+    "from pathlib import Path"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "separated-foster",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "client = Client(project=\"auph3\") # set MPCONTRIBS_API_KEY env var"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "disabled-footwear",
+   "metadata": {},
+   "source": [
+    "### update and retrieve project info"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "chinese-disposition",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# see docstrings for details on client functions\n",
+    "# client.projects.update_entry(\n",
+    "#     # `project` contains dictionary with fields to be updated\n",
+    "#     pk=\"auph3\", project={\"long_title\": \"new long title\"}\n",
+    "# ).result()\n",
+    "client.get_project() # client initialized for project, so no argument needed"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "improved-lawrence",
+   "metadata": {},
+   "source": [
+    "### prep contributions"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "effective-thought",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "contributions = []\n",
+    "xyz_paths = # TODO iterator over xyz paths\n",
+    "\n",
+    "for path in xyz_paths:\n",
+    "    # TODO extract unique_id, formula, size, ligands, energy from path or file contents\n",
+    "    contrib = {\n",
+    "        \"identifier\": unique_id,\n",
+    "        \"formula\": formula,\n",
+    "        \"data\": {\n",
+    "            \"size\": size,\n",
+    "            \"ligands\": ligands,\n",
+    "            \"energy\": f'{energy} eV'\n",
+    "        },\n",
+    "        \"attachments\": [Path(path)]\n",
+    "    }\n",
+    "    contributions.append(contrib)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "ordinary-ground",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "len(contributions)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "domestic-monaco",
+   "metadata": {},
+   "source": [
+    "### initialize columns"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "steady-company",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "columns = {\n",
+    "    \"size\": \"\",\n",
+    "    \"ligands\": \"\",\n",
+    "    \"energy\": \"eV\",\n",
+    "    \"attachments\": None\n",
+    "}\n",
+    "client.init_columns(columns)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "peaceful-burden",
+   "metadata": {},
+   "source": [
+    "### submit/delete contributions"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "convinced-reference",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "client.submit_contributions(contributions[:10], ignore_dupes=True)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "seven-translator",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "client.delete_contributions()  # add query to only delete subset of contributions matching query"
+   ]
+  }
+ ],
+ "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": "3.9.1"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}