Load results from json

OpenFreeEnergy · Mar 25, 2024 · 4d5681c · 4d5681c
1 parent f829ebb
commit 4d5681c
Showing 1 changed file with 41 additions and 15 deletions.
diff --git a/ahfe_tutorial/python_tutorial.ipynb b/ahfe_tutorial/python_tutorial.ipynb
@@ -812,18 +812,10 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 18,
+   "execution_count": null,
    "id": "d0f6b8fb-dde2-442a-b641-3160a70e2f84",
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "AHFE dG: -0.8757588273304342 kilocalorie_per_mole, err 0.15236223232996626 kilocalorie_per_mole\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "# Get the complex and solvent results\n",
     "protocol_results = protocol.gather([dag_results])\n",
@@ -833,7 +825,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 23,
+   "execution_count": null,
    "id": "847b5663-2e6c-4cb2-aa9d-39d132fcff3d",
    "metadata": {},
    "outputs": [],
@@ -852,17 +844,51 @@
     "    }\n",
     "}\n",
     "\n",
-    "with gzip.open(\"ahfe_benzene_json_results.gz\", 'wt') as zipfile:\n",
-    "    json.dump(outdict, zipfile, cls=gufe.tokenization.JSON_HANDLER.encoder)"
+    "with open(\"ahfe_json/benzene_results.json\") as stream:\n",
+    "    json.dump(outdict, stream, cls=gufe.tokenization.JSON_HANDLER.encoder)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 14,
    "id": "f62f69a1-09c0-4a4a-9b37-9663b51a75ac",
    "metadata": {},
    "outputs": [],
-   "source": []
+   "source": [
+    "import gzip\n",
+    "import json\n",
+    "import gufe\n",
+    "\n",
+    "outfile = \"ahfe_json/benzene_results.json\"\n",
+    "with open(outfile) as stream:\n",
+    "    results = json.load(stream)\n",
+    "    estimate = results['estimate']\n",
+    "    uncertainty = results['uncertainty']"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 15,
+   "id": "3b459b28-a4dc-4fa9-a961-b106c45d79ce",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "{'magnitude': -0.7536190151704971,\n",
+       " 'unit': 'kilocalorie_per_mole',\n",
+       " ':is_custom:': True,\n",
+       " 'pint_unit_registry': 'openff_units'}"
+      ]
+     },
+     "execution_count": 15,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "estimate"
+   ]
   }
  ],
  "metadata": {