Merge pull request #127 from Exabyte-io/feature/SOF-7372

feature/SOF-7372 update: use generalized interfaces builder

other/materials_designer/Introduction.ipynb

@@ -21,6 +21,10 @@
     "\n",
     "This notebook lets user create an interface between two materials and then relax it using the EMT potential. Interface creation is done in the same way as in the previous example, employing ZSL algorithm. [Click here to open the notebook](create_interface_with_relaxation_ase_emt.ipynb).\n",
     "\n",
+    "#### [1.3. Interface creation with specified supercell matrix](create_interface_with_no_strain_matching.ipynb)\n",
+    "\n",
+    "This notebook lets user create an interface between two materials by specifying the supercell matrix, with ability to strain film to fit the substrate. [Click here to open the notebook](create_interface_with_no_strain_matching.ipynb).\n",
+    "\n",
     "### 2. Data Import\n",
     "\n",
     "#### [2.1. Materials import from files in ASE-supported formats](import_materials_from_files.ipynb)\n",

other/materials_designer/create_interface_with_min_strain_zsl.ipynb

@@ -65,7 +65,7 @@
     "## 2. Set Interface Parameters\n",
     "\n",
     "### 2.1. Set Substrate and Layer Parameters \n",
-    "Imported `InterfaceSettings` is a class that specifies the parameters for the construction of the interface. The default values are assumed if properties are not set during the initialization.\n",
+    "Imported `InterfaceBuilderSettings` is a class that specifies the parameters for the builder that generates interfaces. The default values are assumed if properties are not set during the initialization.\n",
     "Additionally, specify if the termination selection is done using interactive prompt, or the via selecting the termination index in the code."
    ]
   },
@@ -75,10 +75,10 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from mat3ra.made.tools.build.interface import InterfaceSettings\n",
+    "from mat3ra.made.tools.build.interface import InterfaceBuilderSettings\n",
     "\n",
     "# Parameters can be set during the class initialization:\n",
-    "interface_builder_settings = InterfaceSettings(\n",
+    "interface_builder_settings = InterfaceBuilderSettings(\n",
     "    distance_z=3.0,                  # distance between substrate and layer, in Angstroms\n",
     "    use_conventional_cell=True,      # if True, the surface plane is constructed using miller indices of the conventional cell\n",
     ")\n",
@@ -107,12 +107,13 @@
    "cell_type": "code",
    "outputs": [],
    "source": [
-    "from mat3ra.made.tools.build.interface import ZSLParameters\n",
-    "interface_builder_settings.ZSLParameters = ZSLParameters(\n",
-    "    max_area=50,       # maximum area of the generated interfaces, in Angstroms^2\n",
-    "    max_area_tol=0.09,  # maximum tolerance on ratio of super-lattices to consider equal\n",
-    "    max_length_tol=0.03,  # maximum length tolerance for two vectors to be considered equal\n",
-    "    max_angle_tol=0.01, # maximum angle tolerance for two sets of vectors to have equal angles\n",
+    "from mat3ra.made.tools.build.interface import StrainMatchingParameters\n",
+    "interface_builder_settings.StrainMatchingParameters = StrainMatchingParameters(\n",
+    "    algorithm=\"ZSL\",     # the algorithm to use for strain matching, currently only \"zsl\" is supported\n",
+    "    max_area=50,         # maximum area of the generated interfaces, in Angstroms^2\n",
+    "    max_area_tol=0.09,   # maximum tolerance on ratio of super-lattices to consider equal\n",
+    "    max_length_tol=0.03, # maximum length tolerance for two vectors to be considered equal\n",
+    "    max_angle_tol=0.01,  # maximum angle tolerance for two sets of vectors to have equal angles\n",
     ")"
    ],
    "metadata": {
@@ -359,6 +360,15 @@
     "\n",
     "set_data(\"materials\", selected_interfaces)"
    ]
+  },
+  {
+   "cell_type": "code",
+   "outputs": [],
+   "source": [],
+   "metadata": {
+    "collapsed": false
+   },
+   "execution_count": null
   }
  ],
  "metadata": {