From a4ba7bca3fe863dcdb4be7cd9e09f88a242f3cc1 Mon Sep 17 00:00:00 2001
From: Logan Ward <ward.logan.t@gmail.com>
Date: Fri, 8 Dec 2023 08:28:16 -0500
Subject: [PATCH] Remove outputs

---
 .../0_get-exact-answer.ipynb                  | 91 +++++--------------
 1 file changed, 23 insertions(+), 68 deletions(-)

diff --git a/notebooks/0_create-test-set/0_get-exact-answer.ipynb b/notebooks/0_create-test-set/0_get-exact-answer.ipynb
index 060e037..5a4a718 100644
--- a/notebooks/0_create-test-set/0_get-exact-answer.ipynb
+++ b/notebooks/0_create-test-set/0_get-exact-answer.ipynb
@@ -12,7 +12,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "id": "06732ce7-a249-448d-8b77-bd7974f83c59",
    "metadata": {
     "tags": []
@@ -48,7 +48,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": null,
    "id": "1abbc967-a788-4a2d-8342-6a88c75cebec",
    "metadata": {
     "tags": [
@@ -75,7 +75,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": null,
    "id": "2f543fd2-ca4c-4d68-a523-14515f351c4b",
    "metadata": {
     "tags": []
@@ -91,20 +91,12 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": null,
    "id": "aeebbc77-70e4-4709-90a0-b9aaf54d4cd9",
    "metadata": {
     "tags": []
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Run name: methyl-radical_pm7_None_at_pm7_None_d=0.01\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "run_name = f'{molecule_name}_{hess_method}_{hess_basis}_at_{relax_method}_{relax_basis}'\n",
     "run_name_with_delta = f'{run_name}_d={delta:.3g}'\n",
@@ -125,7 +117,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": null,
    "id": "d52bd814-a353-467f-99a6-02201a64416e",
    "metadata": {
     "tags": []
@@ -169,7 +161,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": null,
    "id": "02010c51-39a9-42e6-a4c8-f03d447267ff",
    "metadata": {
     "tags": []
@@ -190,7 +182,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": null,
    "id": "7073bdd7-9ee6-45bf-a401-93cfe122413a",
    "metadata": {
     "tags": []
@@ -210,20 +202,12 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": null,
    "id": "33f13e91-894e-45b7-9c54-3a4c98e6390e",
    "metadata": {
     "tags": []
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Geometry path: data/exact/methyl-radical_pm7_None.xyz\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "geom_path = out_dir / f'{molecule_name}_{relax_method}_{relax_basis}.xyz'\n",
     "print(f'Geometry path: {geom_path}')"
@@ -231,21 +215,12 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": null,
    "id": "ef903a43-5d6c-47fb-a500-837599c95f91",
    "metadata": {
     "tags": []
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "CPU times: user 8.12 ms, sys: 102 µs, total: 8.22 ms\n",
-      "Wall time: 7.84 ms\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "%%time\n",
     "if geom_path.exists():\n",
@@ -268,7 +243,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": null,
    "id": "a695054d-a768-466e-9771-54395a3c2b81",
    "metadata": {
     "tags": []
@@ -280,7 +255,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": null,
    "id": "16317d90-cb1d-4347-9eca-4ba3123bdf4b",
    "metadata": {
     "tags": []
@@ -309,7 +284,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": null,
    "id": "a144434b-e478-42e0-a2bd-5c43beab31d0",
    "metadata": {
     "tags": []
@@ -330,7 +305,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": null,
    "id": "857e38e3-8b92-4246-8469-5ce6f381d56b",
    "metadata": {
     "tags": []
@@ -343,21 +318,12 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": null,
    "id": "73b9b8bb-1d32-4e29-9380-95002bb1081e",
    "metadata": {
     "tags": []
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "CPU times: user 27.1 ms, sys: 71.5 ms, total: 98.5 ms\n",
-      "Wall time: 596 ms\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "%%time\n",
     "finite_diff_time = perf_counter()\n",
@@ -376,7 +342,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": null,
    "id": "588b0344-ad43-4a6b-b57b-03782327f1e7",
    "metadata": {
     "tags": []
@@ -398,23 +364,12 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 16,
+   "execution_count": null,
    "id": "450b9a10-5c0b-434a-8b20-fedf5f1b1f48",
    "metadata": {
     "tags": []
    },
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "0.7311369999245021"
-      ]
-     },
-     "execution_count": 16,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "vib_data.get_zero_point_energy()"
    ]
@@ -430,7 +385,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 17,
+   "execution_count": null,
    "id": "da5a4aea-134d-4950-8dbd-df83338983a8",
    "metadata": {
     "tags": []
@@ -464,7 +419,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 18,
+   "execution_count": null,
    "id": "273b5116-06ec-4098-8b20-537d1f9d7e84",
    "metadata": {
     "tags": []