portal: add screening_inorganic_pv notebook

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

@@ -0,0 +1,147 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import os, json\n",
+    "from pathlib import Path\n",
+    "from pandas import DataFrame\n",
+    "from mpcontribs.client import Client"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "client = Client()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "**Load raw data**"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "name = \"screening_inorganic_pv\"\n",
+    "indir = Path(\"/Users/patrick/gitrepos/mp/mpcontribs-data/ThinFilmPV\")\n",
+    "files = {\n",
+    "    \"summary\": \"SUMMARY.json\",\n",
+    "    \"absorption\": \"ABSORPTION-CLIPPED.json\",\n",
+    "    \"dos\": \"DOS.json\",\n",
+    "    \"formulae\": \"FORMATTED-FORMULAE.json\"\n",
+    "}\n",
+    "data = {}\n",
+    "\n",
+    "for k, v in files.items():\n",
+    "    path = indir / v\n",
+    "    with path.open(mode=\"r\") as f:\n",
+    "        data[k] = json.load(f)\n",
+    "        \n",
+    "for k, v in data.items():\n",
+    "    print(k, len(v))"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "**Prepare contributions**"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "config = {\n",
+    "    \"SLME_500_nm\": {\"path\": \"SLME.500nm\", \"unit\": \"%\"},\n",
+    "    \"SLME_1000_nm\": {\"path\": \"SLME.1000nm\", \"unit\": \"%\"},\n",
+    "    \"E_g\": {\"path\": \"ΔE.corrected\", \"unit\": \"eV\"},\n",
+    "    \"E_g_d\": {\"path\": \"ΔE.direct\", \"unit\": \"eV\"},\n",
+    "    \"E_g_da\": {\"path\": \"ΔE.dipole-allowed\", \"unit\": \"eV\"},\n",
+    "    \"m_e\": {\"path\": \"mᵉ\", \"unit\": \"mₑ\"},\n",
+    "    \"m_h\": {\"path\": \"mʰ\", \"unit\": \"mₑ\"}\n",
+    "}\n",
+    "contributions = []\n",
+    "\n",
+    "for mp_id, d in data[\"summary\"].items():\n",
+    "    print(mp_id)\n",
+    "    formula = data[\"formulae\"][mp_id].replace(\"<sub>\", \"\").replace(\"</sub>\", \"\")\n",
+    "    contrib = {\"project\": name, \"identifier\": mp_id, \"data\": {\"formula\": formula}, \"tables\": []}\n",
+    "\n",
+    "    for k, v in config.items():\n",
+    "        contrib[\"data\"][v[\"path\"]] = f'{d[k]} {v[\"unit\"]}'\n",
+    "        \n",
+    "    df = DataFrame(data=data[\"absorption\"][mp_id])\n",
+    "    df.columns = [\"hν [eV]\", \"α [cm⁻¹]\"]\n",
+    "    df.set_index(\"hν [eV]\", inplace=True)\n",
+    "    #df.columns.name = columns_name # legend name\n",
+    "    df.attrs[\"name\"] = \"absorption\"  # -> used as title by default\n",
+    "    #df.attrs[\"title\"] = f'{title_prefix} of {doping_type}-type {titles[nm]}'\n",
+    "#     df.attrs[\"labels\"] = {\n",
+    "#         \"value\": f'{nm}({doping_type}) [{u}]',  # y-axis label\n",
+    "#         #\"variable\": columns_name # alternative for df.columns.name\n",
+    "#     }\n",
+    "    contrib[\"tables\"].append(df)\n",
+    "\n",
+    "#     # df = DataFrame(data=dos_data[mp_id])\n",
+    "#     # df.columns = ['E [eV]', 'DOS [eV⁻¹]']\n",
+    "\n",
+    "    contributions.append(contrib)\n",
+    "    break\n",
+    "    \n",
+    "len(contributions)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "**Submit contributions**"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "client.submit_contributions(contributions)"
+   ]
+  }
+ ],
+ "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": "3.8.3"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 4
+}