minor change (#509)

Co-authored-by: Brook Wander <[email protected]>
FAIR-Chem · Jun 1, 2023 · 819e11d · 819e11d
1 parent a563dd4
commit 819e11d
Showing 1 changed file with 11 additions and 2 deletions.
diff --git a/tutorials/lmdb_dataset_creation.ipynb b/tutorials/lmdb_dataset_creation.ipynb
@@ -1,6 +1,7 @@
 {
  "cells": [
   {
+   "attachments": {},
    "cell_type": "markdown",
    "id": "controversial-lodge",
    "metadata": {},
@@ -34,6 +35,7 @@
    ]
   },
   {
+   "attachments": {},
    "cell_type": "markdown",
    "id": "municipal-passenger",
    "metadata": {},
@@ -94,6 +96,7 @@
    ]
   },
   {
+   "attachments": {},
    "cell_type": "markdown",
    "id": "quality-renewal",
    "metadata": {},
@@ -113,6 +116,7 @@
    ]
   },
   {
+   "attachments": {},
    "cell_type": "markdown",
    "id": "different-produce",
    "metadata": {},
@@ -131,13 +135,14 @@
     "    max_neigh=50,\n",
     "    radius=6,\n",
     "    r_energy=True,    # False for test data\n",
-    "    r_forces=True,\n",
+    "    r_forces=True,    # False for test data\n",
     "    r_distances=False,\n",
     "    r_fixed=True,\n",
     ")"
    ]
   },
   {
+   "attachments": {},
    "cell_type": "markdown",
    "id": "manual-seventh",
    "metadata": {},
@@ -162,6 +167,7 @@
    ]
   },
   {
+   "attachments": {},
    "cell_type": "markdown",
    "id": "alpha-haiti",
    "metadata": {},
@@ -271,6 +277,7 @@
    ]
   },
   {
+   "attachments": {},
    "cell_type": "markdown",
    "id": "governing-liabilities",
    "metadata": {},
@@ -399,6 +406,7 @@
    ]
   },
   {
+   "attachments": {},
    "cell_type": "markdown",
    "id": "fiscal-mother",
    "metadata": {},
@@ -409,6 +417,7 @@
    ]
   },
   {
+   "attachments": {},
    "cell_type": "markdown",
    "id": "fuzzy-society",
    "metadata": {},
@@ -480,7 +489,7 @@
    "outputs": [
     {
      "data": {
-      "image/png": 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\n",
+      "image/png": "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",
       "text/plain": [
        "<Figure size 432x288 with 1 Axes>"
       ]