Update calculations.

LICENSE

@@ -1,20 +1,29 @@
-The MIT License (MIT)
-Copyright (c) 2011-2012 MIT & The Regents of the University of California,
-through Lawrence Berkeley National Laboratory
+BSD 3-Clause License
 
-Permission is hereby granted, free of charge, to any person obtaining a copy of
-this software and associated documentation files (the "Software"), to deal in
-the Software without restriction, including without limitation the rights to
-use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of
-the Software, and to permit persons to whom the Software is furnished to do so,
-subject to the following conditions:
+Copyright (c) 2022, Materials Virtual Lab
+All rights reserved.
 
-The above copyright notice and this permission notice shall be included in all
-copies or substantial portions of the Software.
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
 
-THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
-IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS
-FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR
-COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER
-IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN
-CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+1. Redistributions of source code must retain the above copyright notice, this
+   list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice,
+   this list of conditions and the following disclaimer in the documentation
+   and/or other materials provided with the distribution.
+
+3. Neither the name of the copyright holder nor the names of its
+   contributors may be used to endorse or promote products derived from
+   this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

app.py

@@ -11,7 +11,7 @@
 import pandas as pd
 import plotly.express as px
 import pymatviz as pmv
-from dash import Dash, Input, Output, callback, dcc, html, State
+from dash import Dash, Input, Output, State, callback, dcc, html
 from pymatgen.core import Element
 from pymongo import MongoClient
 

notebooks/Insert Calculations.ipynb

@@ -2,22 +2,25 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": 2,
    "id": "1671fa59-c236-4401-8548-afaee3e85fcd",
    "metadata": {},
    "outputs": [],
    "source": [
     "from __future__ import annotations\n",
     "import os\n",
     "from tqdm import tqdm\n",
+    "import warnings\n",
     "\n",
     "from monty.serialization import loadfn\n",
-    "from pymongo import MongoClient"
+    "from pymongo import MongoClient\n",
+    "\n",
+    "warnings.simplefilter('ignore')"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 3,
    "id": "870765b8-719c-4405-b489-ba3f2733b10f",
    "metadata": {},
    "outputs": [],
@@ -28,7 +31,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 4,
    "id": "5e60c4e6-c868-4dc1-ac1e-ed25ceca96ba",
    "metadata": {},
    "outputs": [],
@@ -163,21 +166,15 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": null,
    "id": "e7eb2367-d29b-4de2-91bb-489906689761",
    "metadata": {},
    "outputs": [
     {
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "  1%|▎                            | 5550/434712 [00:00<00:48, 8935.55it/s]/Users/shyue/repos/pymatgen/src/pymatgen/core/periodic_table.py:289: UserWarning: No Pauling electronegativity for Ar. Setting to NaN. This has no physical meaning, and is mainly done to avoid errors caused by the code expecting a float.\n",
-      "  warnings.warn(\n",
-      "  3%|▉                           | 13777/434712 [00:01<00:45, 9191.95it/s]/Users/shyue/repos/pymatgen/src/pymatgen/core/periodic_table.py:289: UserWarning: No Pauling electronegativity for He. Setting to NaN. This has no physical meaning, and is mainly done to avoid errors caused by the code expecting a float.\n",
-      "  warnings.warn(\n",
-      " 69%|██████████████████▌        | 298570/434712 [01:09<00:48, 2824.62it/s]/Users/shyue/repos/pymatgen/src/pymatgen/core/periodic_table.py:289: UserWarning: No Pauling electronegativity for Ne. Setting to NaN. This has no physical meaning, and is mainly done to avoid errors caused by the code expecting a float.\n",
-      "  warnings.warn(\n",
-      "100%|███████████████████████████| 434712/434712 [02:55<00:00, 2483.15it/s]\n"
+      " 62%|█████████████████████████████████████████████████▎                             | 271161/434712 [01:07<01:16, 2149.16it/s]"
      ]
     }
    ],
@@ -187,21 +184,21 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": null,
    "id": "d167bd6c-197a-4e95-9267-c7b10b0ad6ef",
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "100%|███████████████████████████| 387897/387897 [02:06<00:00, 3067.88it/s]\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "make_db(\"r2SCAN\")"
    ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "89b44d7f-b5e1-4f0f-bff8-f6926a6240c4",
+   "metadata": {},
+   "outputs": [],
+   "source": []
   }
  ],
  "metadata": {
@@ -220,7 +217,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.11.5"
+   "version": "3.11.10"
   }
  },
  "nbformat": 4,