Merge pull request #15 from Exabyte-io/feat/SOF-6970-2

feat/SOF-6970-2
Exabyte-io · Sep 14, 2023 · 54eea75 · 54eea75
2 parents 90ffae8 + 13d9454
commit 54eea75
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Showing 3 changed files with 49 additions and 30 deletions.
diff --git a/src/include/meta_properties/pseudopotential.js b/src/include/meta_properties/pseudopotential.js
@@ -132,6 +132,8 @@ export class Pseudopotential extends Property {
                 filteredPseudos = this.filterByAppName(filteredPseudos, fValue);
             } else if (fKey === "elements" && fValue) {
                 filteredPseudos = this.filterByElements(filteredPseudos, fValue);
+            } else if (fKey === "type" && fValue) {
+                filteredPseudos = this.filterByType(filteredPseudos, fValue);
             }
         });
         return filteredPseudos;
@@ -161,4 +163,13 @@ export class Pseudopotential extends Property {
             return 0;
         });
     }
+
+    /**
+     * @param {Pseudopotential[]} pseudos - Pseudopotentials to filter
+     * @param {string} pseudoType - Pseudopotential type (e.g. "us", "nc", ...)
+     * @returns {Pseudopotential[]}
+     */
+    static filterByType(pseudos, pseudoType) {
+        return pseudos.filter((pseudo) => pseudo.type.includes(pseudoType));
+    }
 }
diff --git a/src/include/non-scalar/dielectric_tensor.js b/src/include/non-scalar/dielectric_tensor.js
@@ -78,21 +78,18 @@ export class DielectricTensorProperty extends Property {
     getAllChartConfigs() {
         const complementaryPairs = this.getComplementaryPairs();
 
-        return complementaryPairs.flatMap((pair) => {
+        return complementaryPairs.map((pair) => {
             const xDataArray = pair[0].frequencies;
-            const components_first = this.rowMajorToColumnMajor(pair[0].components);
-            const components_second = this.rowMajorToColumnMajor(pair[1].components);
-            return components_first.map((epsilon, index) => {
-                return {
-                    subtitle: `${this.subtitle} - ${"xyz"[index]}`,
-                    xAxisTitle: this.xAxisTitle,
-                    yAxisTitle: this.yAxisTitle,
-                    yAxisType: "linear",
-                    xDataArray,
-                    yDataSeries: [epsilon, components_second[index]],
-                    legend: pair.map((p) => p.part),
-                };
-            });
+            const spinChannel = pair[0].spin ? ` - spin(${pair[0].spin})` : "";
+            return {
+                subtitle: `${this.subtitle}${spinChannel}`,
+                xAxisTitle: this.xAxisTitle,
+                yAxisTitle: this.yAxisTitle,
+                yAxisType: "linear",
+                xDataArray,
+                yDataSeries: pair.flatMap((p) => this.rowMajorToColumnMajor(p.components)),
+                legend: pair.flatMap((p) => [..."xyz"].map((char) => `eps_${char} (${p.part})`)),
+            };
         });
     }
 }
@@ -136,17 +133,17 @@ export class DielectricTensorConfig extends TwoDimensionalHighChartConfigMixin {
     get overrideConfig() {
         return {
             ...super.overrideConfig,
-            // colors: [
-            //     "#7cb5ec",
-            //     "#90ed7d",
-            //     "#f7a35c",
-            //     "#8085e9",
-            //     "#f15c80",
-            //     "#e4d354",
-            //     "#2b908f",
-            //     "#f45b5b",
-            //     "#91e8e1",
-            // ],
+            colors: [
+                "#7cb5ec",
+                "#90ed7d",
+                "#f7a35c",
+                "#8085e9",
+                "#f15c80",
+                "#e4d354",
+                "#2b908f",
+                "#f45b5b",
+                "#91e8e1",
+            ],
             credits: {
                 enabled: false,
             },

diff --git a/tests/pseudopotential.test.js b/tests/pseudopotential.test.js
@@ -121,15 +121,15 @@ describe("Pseudopotentials", () => {
         elements: ["Pb"],
     };
 
-    it("are sorted by default pattern: '/gbrv/'", () => {
+    it("can be sorted by default pattern: '/gbrv/'", () => {
         const sortedPseudos = Pseudopotential.sortPseudosByPattern(pseudos);
         expect(sortedPseudos[0].source).to.equal("gbrv");
     });
-    it("are sorted by default path for VASP version 5.2", () => {
+    it("can be sorted by default path for VASP version 5.2", () => {
         const sortedPseudos = Pseudopotential.sortByPathVASP(pseudos);
         expect(sortedPseudos[0].source).to.equal("vasp");
     });
-    it("are filtered by exchangeCorrelation and searchText at once", () => {
+    it("can be filtered by exchangeCorrelation and searchText at once", () => {
         const { functional: func, approximation: appr } = filterObj.exchangeCorrelation;
         const filtered = Pseudopotential.applyPseudoFilters(pseudos, filterObj);
         // may need to be adjusted when new pseudos array is modified!
@@ -138,14 +138,14 @@ describe("Pseudopotentials", () => {
         expect(filtered[0].exchangeCorrelation).to.have.property("approximation", appr);
         expect(filtered[0].source).to.be.equal(filterObj.searchText);
     });
-    it("are filtered by appName and elements at once", () => {
+    it("can be filtered by appName and elements at once", () => {
         const filtered = Pseudopotential.applyPseudoFilters(pseudos, filterObj2);
         // may need to be adjusted when new pseudos array is modified!
         expect(filtered).to.have.lengthOf(1);
         expect(filtered[0].apps[0]).to.be.equal(filterObj2.appName);
         expect(filtered[0].element).to.be.equal(filterObj2.elements[0]);
     });
-    it("are filtered by compatible functionals", () => {
+    it("can be filtered by compatible functionals", () => {
         const exchangeCorrelation = { approximation: "hybrid", functional: "hse06" };
         const sortedPseudos = Pseudopotential.filterRawDataByExchangeCorrelation(
             pseudos,
@@ -154,4 +154,15 @@ describe("Pseudopotentials", () => {
         expect(sortedPseudos).to.have.length(3); // there are 3 PBE pseudos above
         expect(sortedPseudos.map((p) => p.exchangeCorrelation.functional)).to.include("pbe");
     });
+    it("can be filtered by pseudopotential type", () => {
+        const filtered = Pseudopotential.filterByType(pseudos, "paw");
+        const filteredWithObject = Pseudopotential.applyPseudoFilters(pseudos, { type: "paw" });
+        // may need to be adjusted when new pseudos array is modified!
+        expect(filtered).to.have.lengthOf(1);
+        expect(filtered[0].type).to.be.equal("paw");
+        expect(filtered[0].path).to.be.equal(
+            "/export/share/pseudo/si/gga/pbe/vasp/5.2/paw/default/POTCAR",
+        );
+        expect(filteredWithObject).to.have.deep.members(filtered);
+    });
 });