Update MACS_User_notebook.ipynb

Updated wheel
thallor1 · Feb 4, 2025 · 74e585c · 74e585c
1 parent 51d8451
commit 74e585c
Showing 1 changed file with 5 additions and 7 deletions.
diff --git a/docs/source/notebooks/MACS_User_notebook.ipynb b/docs/source/notebooks/MACS_User_notebook.ipynb
@@ -22,7 +22,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "#!pip install -q git+https://github.com/thallor1/pyMACS.git requests"
+    "!pip install -q git+https://github.com/thallor1/pyMACS.git requests"
    ]
   },
   {
@@ -76,14 +76,12 @@
     }
    ],
    "source": [
-    "#More complex example of pyMACS usage\n",
+    "#Set up our pyMACS object\n",
     "\n",
     "from pyMACS.virtualMACS import VirtualMACS\n",
     "import pyMACS\n",
     "import numpy as np\n",
     "\n",
-    "\n",
-    "\n",
     "macs_instr = VirtualMACS('resolution',cifName=None,useOld=True)\n",
     "macs_instr.sample.formula_weight=432.7\n",
     "macs_instr.sample.a = a\n",
@@ -238,7 +236,7 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/tmp/ipykernel_95747/1738536076.py:61: UserWarning: FigureCanvasAgg is non-interactive, and thus cannot be shown\n",
+      "/tmp/ipykernel_101424/1738536076.py:61: UserWarning: FigureCanvasAgg is non-interactive, and thus cannot be shown\n",
       "  fig.show()\n"
      ]
     },
@@ -335,14 +333,14 @@
    "outputs": [
     {
      "ename": "FileNotFoundError",
-     "evalue": "[Errno 2] No such file or directory: '/home/tjh/mambaforge/envs/mantid/lib/python3.10/site-packages/pyMACS/scripting/interp_fwhm/MACS_Ef_3p7_interp_dQx.pck'",
+     "evalue": "[Errno 2] No such file or directory: '/home/tjh/mambaforge/envs/mantid/lib/python3.10/site-packages/pyMACS/scripting/MACS_Ef_3p7_interp_dQx.pck'",
      "output_type": "error",
      "traceback": [
       "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
       "\u001b[0;31mFileNotFoundError\u001b[0m                         Traceback (most recent call last)",
       "Cell \u001b[0;32mIn[8], line 6\u001b[0m\n\u001b[1;32m      4\u001b[0m omegas \u001b[38;5;241m=\u001b[39m np\u001b[38;5;241m.\u001b[39mlinspace(\u001b[38;5;241m0\u001b[39m,\u001b[38;5;241m10\u001b[39m,\u001b[38;5;241m50\u001b[39m)\n\u001b[1;32m      5\u001b[0m macs_instr\u001b[38;5;241m.\u001b[39mkidney\u001b[38;5;241m.\u001b[39mEf\u001b[38;5;241m=\u001b[39mmacsEf\n\u001b[0;32m----> 6\u001b[0m interp_dQx, interp_dQz, interp_dE \u001b[38;5;241m=\u001b[39m \u001b[43mmacs_instr\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mload_res_fwhm_interp_objects\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m      7\u001b[0m \u001b[38;5;66;03m#These interpolators require input in terms of lab fram, not H,K,L. This is done in the following way.\u001b[39;00m\n\u001b[1;32m      8\u001b[0m qx1,qz1 \u001b[38;5;241m=\u001b[39m macs_instr\u001b[38;5;241m.\u001b[39msample\u001b[38;5;241m.\u001b[39mHKL_to_QxQz(H1,K1,L1)\n",
       "File \u001b[0;32m~/mambaforge/envs/mantid/lib/python3.10/site-packages/pyMACS/virtualMACS.py:1094\u001b[0m, in \u001b[0;36mVirtualMACS.load_res_fwhm_interp_objects\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m   1092\u001b[0m     f_dQx \u001b[38;5;241m=\u001b[39m interp_dir\u001b[38;5;241m+\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mMACS_Ef_3p7_interp_dQx.pck\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m   1093\u001b[0m     f_dQz \u001b[38;5;241m=\u001b[39m interp_dir\u001b[38;5;241m+\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mMACS_Ef_3p7_interp_dQz.pck\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[0;32m-> 1094\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m \u001b[38;5;28;43mopen\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43mf_dQx\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mrb\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m)\u001b[49m \u001b[38;5;28;01mas\u001b[39;00m input_file:\n\u001b[1;32m   1095\u001b[0m     interp_dQx \u001b[38;5;241m=\u001b[39m pickle\u001b[38;5;241m.\u001b[39mload(input_file)\n\u001b[1;32m   1096\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m \u001b[38;5;28mopen\u001b[39m(f_dQz, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mrb\u001b[39m\u001b[38;5;124m\"\u001b[39m) \u001b[38;5;28;01mas\u001b[39;00m input_file:\n",
-      "\u001b[0;31mFileNotFoundError\u001b[0m: [Errno 2] No such file or directory: '/home/tjh/mambaforge/envs/mantid/lib/python3.10/site-packages/pyMACS/scripting/interp_fwhm/MACS_Ef_3p7_interp_dQx.pck'"
+      "\u001b[0;31mFileNotFoundError\u001b[0m: [Errno 2] No such file or directory: '/home/tjh/mambaforge/envs/mantid/lib/python3.10/site-packages/pyMACS/scripting/MACS_Ef_3p7_interp_dQx.pck'"
      ]
     }
    ],