Slightly improve datatypes viewers notebook.

aiidalab · Oct 9, 2023 · ec9b553 · ec9b553
1 parent 43a6776
commit ec9b553
Showing 1 changed file with 12 additions and 28 deletions.
diff --git a/notebooks/aiida_datatypes_viewers.ipynb b/notebooks/aiida_datatypes_viewers.ipynb
@@ -10,7 +10,8 @@
     "load_profile()\n",
     "import io\n",
     "from os import path\n",
-    "from aiida.plugins import DataFactory\n",
+    "from ase import build\n",
+    "from aiida import engine, orm, plugins\n",
     "from aiidalab_widgets_base import viewer"
    ]
   },
@@ -34,7 +35,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "Dict = DataFactory('core.dict')\n",
+    "Dict = plugins.DataFactory('core.dict')\n",
     "p = Dict(dict={\n",
     "    'Parameter'   :'super long string '*4,\n",
     "    'parameter 2' :'value 2',\n",
@@ -52,12 +53,11 @@
    "outputs": [],
    "source": [
     "# create molecule\n",
-    "from ase.build import molecule, bulk\n",
-    "m = molecule('H2O')\n",
+    "m = build.molecule('H2O')\n",
     "m.center(vacuum=2.0)\n",
     "#\n",
     "# create bulk Pt\n",
-    "pt = bulk('Pt', cubic = True)"
+    "pt = build.bulk('Pt', cubic = True)"
    ]
   },
   {
@@ -73,7 +73,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "CifData = DataFactory('core.cif')\n",
+    "CifData = plugins.DataFactory('core.cif')\n",
     "s = CifData(ase=pt)\n",
     "vwr = viewer(s.store(), configuration_tabs=['Selection', 'Appearance', 'Cell', 'Download'])\n",
     "display(vwr)"
@@ -92,7 +92,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "StructureData = DataFactory('core.structure')\n",
+    "StructureData = plugins.DataFactory('core.structure')\n",
     "s = StructureData(ase=m)\n",
     "vwr = viewer(s.store())\n",
     "display(vwr)"
@@ -112,7 +112,7 @@
    "outputs": [],
    "source": [
     "import numpy as np\n",
-    "BandsData = DataFactory('core.array.bands')\n",
+    "BandsData = plugins.DataFactory('core.array.bands')\n",
     "bs = BandsData()\n",
     "kpoints = np.array([[0.    , 0.    , 0.    ], # array shape is 12 * 3\n",
     "       [0.1   , 0.    , 0.1   ],\n",
@@ -164,7 +164,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "FolderData = DataFactory('core.folder')\n",
+    "FolderData = plugins.DataFactory('core.folder')\n",
     "fd = FolderData()\n",
     "with io.StringIO('content of test1 filelike') as fobj:\n",
     "    fd.put_object_from_filelike(fobj, path='test1.txt')\n",
@@ -189,9 +189,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from aiida.workflows.arithmetic.add_multiply import add, add_multiply\n",
-    "from aiida.engine import run_get_node\n",
-    "from aiida.orm import Int"
+    "from aiida.workflows.arithmetic.add_multiply import add, add_multiply"
    ]
   },
   {
@@ -200,7 +198,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "result, workfunction = run_get_node(add_multiply, Int(3), Int(4), Int(5))\n",
+    "result, workfunction = engine.run_get_node(add_multiply, orm.Int(3), orm.Int(4), orm.Int(5))\n",
     "display(viewer(workfunction))"
    ]
   },
@@ -210,23 +208,9 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "result, calcfunction = run_get_node(add, Int(3), Int(4))\n",
+    "result, calcfunction = engine.run_get_node(add, Int(3), Int(4))\n",
     "display(viewer(calcfunction))"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {