update: use new classsess

Exabyte-io · May 30, 2024 · 84ee345 · 84ee345
1 parent 2889cf6
commit 84ee345
Showing 1 changed file with 10 additions and 7 deletions.
diff --git a/other/materials_designer/create_interface_with_no_strain_matching.ipynb b/other/materials_designer/create_interface_with_no_strain_matching.ipynb
@@ -36,7 +36,7 @@
     "# Enable interactive selection of terminations via UI prompt\n",
     "IS_TERMINATIONS_SELECTION_INTERACTIVE = False \n",
     "# Enable scaling of the film slab to match the substrate lattice\n",
-    "ENABLE_FILM_SCALING = False"
+    "ENABLE_FILM_SCALING = True"
    ],
    "metadata": {
     "collapsed": false
@@ -152,7 +152,7 @@
     "substrate_slab_configuration = SlabConfiguration(\n",
     "    bulk=substrate,\n",
     "    # the Miller indices of the interfacial plane of the substrate\n",
-    "    miller_indices=(1,1,1),\n",
+    "    miller_indices=(0,0,1),\n",
     "    thickness=3,\n",
     "    vacuum=3,\n",
     "    xy_supercell_matrix=[[1, 0], [0, 1]],\n",
@@ -187,9 +187,9 @@
    "cell_type": "code",
    "outputs": [],
    "source": [
-    "visualize([{\"material\":film_slab_configuration.get_material(termination=termination), \"title\":f\"Termination: {termination}\"} for termination in film_slab_terminations], repetitions=[3, 3, 1], rotation=\"-90x\")\n",
+    "visualize([{\"material\":film_slab_configuration.get_slab(termination=termination), \"title\":f\"Termination: {termination}\"} for termination in film_slab_terminations], repetitions=[3, 3, 1], rotation=\"-90x\")\n",
     "\n",
-    "visualize([{\"material\":substrate_slab_configuration.get_material(termination=termination), \"title\":f\"Termination: {termination}\"} for termination in substrate_slab_terminations], repetitions=[3, 3, 1], rotation=\"-90x\")"
+    "visualize([{\"material\":substrate_slab_configuration.get_slab(termination=termination), \"title\":f\"Termination: {termination}\"} for termination in substrate_slab_terminations], repetitions=[3, 3, 1], rotation=\"-90x\")"
    ],
    "metadata": {
     "collapsed": false
@@ -246,9 +246,10 @@
    "source": [
     "from mat3ra.made.tools.build.interface import InterfaceConfiguration\n",
     "\n",
-    "interface_configuration = InterfaceConfiguration(substrate_slab_configuration, film_slab_configuration, termination_pair, distance_z=3.0, vacuum=5.0)\n",
+    "film_termination, substrate_termination = termination_pair\n",
+    "interface_configuration = InterfaceConfiguration(film_slab_configuration, substrate_slab_configuration, film_termination, substrate_termination, distance_z=3.0, vacuum=5.0)\n",
     "\n",
-    "interface = interface_configuration.get_material()"
+    "interface = interface_configuration.get_interface()"
    ]
   },
   {
@@ -264,8 +265,10 @@
    "cell_type": "code",
    "outputs": [],
    "source": [
+    "from mat3ra.made.tools.build.interface import SimpleInterfaceBuilder, SimpleInterfaceBuilderParameters\n",
     "if ENABLE_FILM_SCALING:\n",
-    "    interface = interface_configuration.get_material(scale_film_to_fit=True)"
+    "    builder = SimpleInterfaceBuilder(build_parameters=SimpleInterfaceBuilderParameters(scale_film=True))\n",
+    "    interface = builder.get_material(configuration=interface_configuration)"
    ],
    "metadata": {
     "collapsed": false