Update tester

examples/coulomb_blockade/tester.ipynb

@@ -9,14 +9,22 @@
     "from pathlib import Path\n",
     "\n",
     "import numpy as np\n",
-    "from aiida import load_profile, orm\n",
-    "from aiida.engine import submit\n",
+    "from aiida import engine, load_profile, orm\n",
     "from aiida_quantum_transport.workchains import CoulombDiamondsWorkChain\n",
     "from ase.io import read\n",
     "\n",
     "load_profile()"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# Comments\n",
+    "\n",
+    "- The tester uses `ase` to load the example structures, so you'll need to install `ase`."
+   ]
+  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -145,6 +153,27 @@
     "device_output_prefix = orm.Str(\"device\")"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# Hybridization"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "species = [\"C\", \"H\"]\n",
+    "number_of_spherical_harmonics = [9, 4]\n",
+    "basis = {\n",
+    "    species: number\n",
+    "    for species, number in zip(species, number_of_spherical_harmonics)\n",
+    "}"
+   ]
+  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -220,7 +249,7 @@
     "    },\n",
     "    \"hybridization\": {\n",
     "        \"code\": orm.load_code(\"hybr-script\"),\n",
-    "        \"basis\": orm.Dict({\"C\": 9, \"H\": 4}),\n",
+    "        \"basis\": orm.Dict(basis),\n",
     "        # \"parameters\": orm.Dict(\n",
     "        #     {\n",
     "        #         \"solver\": \"dyson\",\n",
@@ -311,12 +340,12 @@
     "    },\n",
     "    \"current\": {\n",
     "        \"code\": orm.load_code(\"curr-script\"),\n",
-    "        # \"parameters\": {\n",
+    "        # \"parameters\": orm.Dict({\n",
     "        #     \"V_min\": -2.5,\n",
     "        #     \"V_max\": 2.5,\n",
     "        #     \"dV\": 0.1,\n",
     "        #     \"temperature\": 9,\n",
-    "        # },\n",
+    "        # }),\n",
     "        \"metadata\": {\n",
     "            \"options\": {\n",
     "                \"withmpi\": False,\n",
@@ -341,9 +370,16 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "node = submit(CoulombDiamondsWorkChain, **inputs)\n"
+    "node = engine.submit(CoulombDiamondsWorkChain, **inputs)\n"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -385,6 +421,13 @@
     "#     for file in filepath.iterdir():\n",
     "#         data = np.load(file)"
    ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
   }
  ],
  "metadata": {