From b3fd35eba5d15bc02b6df2000778bd426c958f25 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Wed, 6 Jul 2022 21:28:16 -0400
Subject: [PATCH] Fix temp deriv of virials

---
 doc/source/derivs/derivs.ipynb | 59 ++++++++++------------------------
 1 file changed, 17 insertions(+), 42 deletions(-)

diff --git a/doc/source/derivs/derivs.ipynb b/doc/source/derivs/derivs.ipynb
index 6ff4997..e44f3d3 100644
--- a/doc/source/derivs/derivs.ipynb
+++ b/doc/source/derivs/derivs.ipynb
@@ -29,7 +29,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 1,
    "id": "ca35cc29",
    "metadata": {
     "execution": {
@@ -47,7 +47,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 2,
    "id": "8d254c40",
    "metadata": {
     "execution": {
@@ -67,7 +67,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 3,
    "id": "49ee3453",
    "metadata": {
     "execution": {
@@ -84,7 +84,7 @@
        "-0.06836660379313926"
       ]
      },
-     "execution_count": 4,
+     "execution_count": 3,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -104,7 +104,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 4,
    "id": "3ae755e1",
    "metadata": {},
    "outputs": [
@@ -120,7 +120,7 @@
        " 3.8259258513417917e-07]"
       ]
      },
-     "execution_count": 5,
+     "execution_count": 4,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -139,7 +139,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 5,
    "id": "4e0609ae",
    "metadata": {},
    "outputs": [
@@ -147,8 +147,8 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "2.57 µs ± 152 ns per loop (mean ± std. dev. of 7 runs, 100,000 loops each)\n",
-      "2.67 µs ± 87.5 ns per loop (mean ± std. dev. of 7 runs, 100,000 loops each)\n"
+      "1.9 µs ± 38.5 ns per loop (mean ± std. dev. of 7 runs, 100,000 loops each)\n",
+      "2.07 µs ± 24.8 ns per loop (mean ± std. dev. of 7 runs, 100,000 loops each)\n"
      ]
     }
    ],
@@ -188,7 +188,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 6,
    "id": "720e120c",
    "metadata": {},
    "outputs": [
@@ -198,7 +198,7 @@
        "-0.00023661263734465424"
       ]
      },
-     "execution_count": 7,
+     "execution_count": 6,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -217,7 +217,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 7,
    "id": "92d01992",
    "metadata": {},
    "outputs": [
@@ -232,7 +232,7 @@
        " 7: 5.3759278511184914e-24}"
       ]
      },
-     "execution_count": 8,
+     "execution_count": 7,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -246,31 +246,14 @@
    "id": "d50998b1",
    "metadata": {},
    "source": [
-    "The ``get_Bnvir`` method was implemented because when doing automatic differentiation, all the intermediate derivatives are also retained."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 9,
-   "id": "7c79029d",
-   "metadata": {},
-   "outputs": [
-    {
-     "ename": "SyntaxError",
-     "evalue": "invalid syntax (2241282538.py, line 1)",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[1;36m  Input \u001b[1;32mIn [9]\u001b[1;36m\u001b[0m\n\u001b[1;33m    There is also a method to calculate temperature derivatives of a given virial coefficient\u001b[0m\n\u001b[1;37m                  ^\u001b[0m\n\u001b[1;31mSyntaxError\u001b[0m\u001b[1;31m:\u001b[0m invalid syntax\n"
-     ]
-    }
-   ],
-   "source": [
+    "The ``get_Bnvir`` method was implemented because when doing automatic differentiation, all the intermediate derivatives are also retained.\n",
+    "\n",
     "There is also a method to calculate temperature derivatives of a given virial coefficient"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 8,
    "id": "fa4ff386",
    "metadata": {},
    "outputs": [
@@ -280,7 +263,7 @@
        "1.0095625628421257e-10"
       ]
      },
-     "execution_count": 11,
+     "execution_count": 8,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -288,14 +271,6 @@
    "source": [
     "model.get_dmBnvirdTm(2, 3, 300, z) # third temperature derivative of the "
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "34e918f8",
-   "metadata": {},
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {
-- 
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