Merge pull request #15 from Exabyte-io/update/SOF-7515

update/SOF 7515

materials/C-[Diamond]-FCC_[Fd-3m]_3D_[Bulk]-[mp-66].json

@@ -0,0 +1 @@
+{"name": "C, Diamond, FCC (Fd-3m) 3D (Bulk), mp-66", "lattice": {"type": "CUB", "a": 3.560745, "b": 3.560745, "c": 3.560745, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "units": {"length": "angstrom", "angle": "degree"}}, "basis": {"units": "crystal", "elements": [{"id": 0, "value": "C"}, {"id": 1, "value": "C"}, {"id": 2, "value": "C"}, {"id": 3, "value": "C"}, {"id": 4, "value": "C"}, {"id": 5, "value": "C"}, {"id": 6, "value": "C"}, {"id": 7, "value": "C"}], "coordinates": [{"id": 0, "value": [0.0, 0.0, 0.5]}, {"id": 1, "value": [0.25, 0.25, 0.75]}, {"id": 2, "value": [0.0, 0.5, 0.0]}, {"id": 3, "value": [0.25, 0.75, 0.25]}, {"id": 4, "value": [0.5, 0.0, 0.0]}, {"id": 5, "value": [0.75, 0.25, 0.25]}, {"id": 6, "value": [0.5, 0.5, 0.5]}, {"id": 7, "value": [0.75, 0.75, 0.75]}]}, "external": {"id": "mp-66", "source": "Materials Project", "doi": "10.1063/1.4812323", "url": "https://next-gen.materialsproject.org/materials/mp-66", "origin": true}, "isNonPeriodic": false}

materials/categories.yml

@@ -240,3 +240,9 @@ entities:
       - non-magnetic
       - nitride
       - ceramic
+  - filename: C-[Diamond]-FCC_[Fd-3m]_3D_[Bulk]-[mp-66].json
+    categories:
+      - 3D
+      - bulk
+      - insulator
+      - non-magnetic

materials/sources/manifest.yml

@@ -328,3 +328,14 @@ sources:
     source: Materials Project
     doi:
     url: https://next-gen.materialsproject.org/materials/mp-492
+
+  - filename: mp-66.poscar
+    common_name: Diamond
+    lattice_type: FCC
+    space_group: Fd-3m
+    dimensionality: 3D
+    form_factor: Bulk
+    source_id: mp-66
+    source: Materials Project
+    doi: 10.1063/1.4812323
+    url: https://next-gen.materialsproject.org/materials/mp-66

materials/sources/mp-66.poscar

@@ -0,0 +1,16 @@
+C8
+1.0
+   3.5607451090903233    0.0000000000000000    0.0000000000000002
+   0.0000000000000006    3.5607451090903233    0.0000000000000002
+   0.0000000000000000    0.0000000000000000    3.5607451090903233
+C
+8
+direct
+   0.0000000000000000    0.0000000000000000    0.5000000000000000 C
+   0.2500000000000000    0.2500000000000000    0.7500000000000000 C
+   0.0000000000000000    0.5000000000000000    0.0000000000000000 C
+   0.2500000000000000    0.7500000000000000    0.2500000000000000 C
+   0.5000000000000000    0.0000000000000000    0.0000000000000000 C
+   0.7500000000000000    0.2500000000000000    0.2500000000000000 C
+   0.5000000000000000    0.5000000000000000    0.5000000000000000 C
+   0.7500000000000000    0.7500000000000000    0.7500000000000000 C

tests/js/material.test.ts

@@ -1,4 +1,6 @@
 import { expect } from "chai";
+import * as fs from "fs";
+import * as yaml from "js-yaml";
 
 import h_BN from "../../materials/BN-[Hexagonal_Boron_Nitride]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-4991].json";
 import Graphene from "../../materials/C-[Graphene]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-3993].json";
@@ -7,7 +9,20 @@ import Si from "../../materials/Si-[Silicon]-FCC_[Fd-3m]_3D_[Bulk]-[mp-149].json
 import WS2 from "../../materials/WS2-[Tungsten_Disulfide]-HEX_[P-6m2]_2D_[Monolayer]-[2dm-3749].json";
 import { MaterialStandata } from "../../src/js";
 
-const TOTAL_NUMBER_OF_MATERIALS = 30;
+function countEntitiesInYAML(filePath: string, entityKey: string): number {
+    try {
+        const fileContents = fs.readFileSync(filePath, "utf8");
+        const data = yaml.load(fileContents) as { [key: string]: any[] };
+        return data[entityKey]?.length || 0;
+    } catch (e) {
+        console.error(e);
+        return 0;
+    }
+}
+
+const materialsCategoriesFilePath = "materials/categories.yml";
+const TOTAL_NUMBER_OF_MATERIALS = countEntitiesInYAML(materialsCategoriesFilePath, "entities");
+console.log(`Total number of materials: ${TOTAL_NUMBER_OF_MATERIALS}`);
 
 describe("Materials Standata", () => {
     it("can return the list of all materials", () => {