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Merge pull request #77 from Exabyte-io/feat/SOF-7315
SOF-7315: accomodate constrained magnetization in CollinearMagnetizationContextProvider
2 parents ec60a93 + cf7e99f commit 3e6629c

9 files changed

+92
-72
lines changed

‎package-lock.json

+12-12
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‎package.json

+2-2
Original file line numberDiff line numberDiff line change
@@ -46,8 +46,8 @@
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"underscore.string": "^3.3.4"
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},
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"devDependencies": {
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"@exabyte-io/ade.js": "2024.3.29-0",
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"@exabyte-io/application-flavors.js": "2024.3.29-0",
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"@exabyte-io/ade.js": "2024.4.5-0",
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"@exabyte-io/application-flavors.js": "2024.4.5-0",
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"@exabyte-io/eslint-config": "^2022.11.17-0",
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"@exabyte-io/ide.js": "2024.3.26-0",
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"@exabyte-io/mode.js": "2024.3.26-0",

‎src/context/providers.js

+1-1
Original file line numberDiff line numberDiff line change
@@ -105,6 +105,6 @@ export const wodeProviders = {
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},
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CollinearMagnetizationDataManager: {
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providerCls: CollinearMagnetizationContextProvider,
108-
config: _makeImportant({ name: "starting_magnetization" }),
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config: _makeImportant({ name: "collinearMagnetization" }),
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},
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};

‎src/context/providers/CollinearMagnetizationContextProvider.js

+73-41
Original file line numberDiff line numberDiff line change
@@ -1,12 +1,20 @@
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import { JSONSchemaFormDataProvider, MaterialContextMixin } from "@mat3ra/code/dist/js/context";
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import { Made } from "@mat3ra/made";
3+
import lodash from "lodash";
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import { mix } from "mixwith";
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56
export class CollinearMagnetizationContextProvider extends mix(JSONSchemaFormDataProvider).with(
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MaterialContextMixin,
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) {
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static Material = Made.Material;
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11+
constructor(config) {
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super(config);
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this.firstElement =
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this.uniqueElementsWithLabels?.length > 0 ? this.uniqueElementsWithLabels[0] : "";
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this.isTotalMagnetization = lodash.get(this.data, "isTotalMagnetization", false);
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}
17+
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get uniqueElementsWithLabels() {
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const elementsWithLabelsArray = this.material?.Basis?.elementsWithLabelsArray || [];
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return [...new Set(elementsWithLabelsArray)];
@@ -16,69 +24,93 @@ export class CollinearMagnetizationContextProvider extends mix(JSONSchemaFormDat
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return this.uniqueElementsWithLabels.indexOf(element) + 1;
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};
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19-
// eslint-disable-next-line class-methods-use-this
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get defaultData() {
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return [
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{
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index: 1,
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atomicSpecies:
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this.uniqueElementsWithLabels?.length > 0
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? this.uniqueElementsWithLabels[0]
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: "",
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value: 0.0,
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},
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];
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return {
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startingMagnetization: [
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{
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index: 1,
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atomicSpecies: this.firstElement,
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value: 0.0,
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},
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],
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isTotalMagnetization: false,
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totalMagnetization: 0.0,
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};
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}
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transformData = (data) => {
34-
return data.map((row) => ({
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const startingMagnetizationWithIndex = data.startingMagnetization.map((row) => ({
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...row,
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index: this.indexOfElement(row.atomicSpecies),
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}));
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return {
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...data,
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startingMagnetization: startingMagnetizationWithIndex,
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};
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};
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53+
// eslint-disable-next-line class-methods-use-this
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get uiSchemaStyled() {
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return {
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"ui:options": {
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addable: true,
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orderable: false,
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removable: true,
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},
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items: {
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atomicSpecies: this.defaultFieldStyles,
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value: {
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"ui:classNames": "col-xs-6 ",
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startingMagnetization: {
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items: {
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atomicSpecies: {
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"ui:classNames": "col-xs-3",
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},
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value: {
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"ui:classNames": "col-xs-6",
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},
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},
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"ui:readonly": this.isTotalMagnetization,
66+
},
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isTotalMagnetization: {},
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totalMagnetization: {
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"ui:classNames": "col-xs-6",
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"ui:readonly": !this.isTotalMagnetization,
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},
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};
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}
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get jsonSchema() {
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return {
58-
$schema: "http://json-schema.org/draft-04/schema#",
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$schema: "http://json-schema.org/draft-07/schema#",
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title: "",
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description: "Set starting magnetization, can have values in the range [-1, +1].",
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type: "array",
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items: {
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type: "object",
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properties: {
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atomicSpecies: {
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type: "string",
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title: "Atomic species",
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enum: this.uniqueElementsWithLabels,
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default:
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this.uniqueElementsWithLabels?.length > 0
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? this.uniqueElementsWithLabels[0]
72-
: "",
73-
},
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value: {
75-
type: "number",
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title: "Starting magnetization",
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default: 0.0,
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minimum: -1.0,
79-
maximum: 1.0,
80+
type: "object",
81+
properties: {
82+
startingMagnetization: {
83+
type: "array",
84+
maxItems: this.uniqueElementsWithLabels.length,
85+
items: {
86+
type: "object",
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properties: {
88+
atomicSpecies: {
89+
type: "string",
90+
title: "Atomic species",
91+
enum: this.uniqueElementsWithLabels,
92+
default: this.firstElement,
93+
},
94+
value: {
95+
type: "number",
96+
title: "Starting magnetization",
97+
default: 0.0,
98+
minimum: -1.0,
99+
maximum: 1.0,
100+
},
101+
},
80102
},
81103
},
104+
isTotalMagnetization: {
105+
type: "boolean",
106+
title: "Set total magnetization instead",
107+
default: false,
108+
},
109+
totalMagnetization: {
110+
type: "number",
111+
title: "Total magnetization",
112+
default: 0.0,
113+
},
82114
},
83115
};
84116
}

‎src/context/providers/HubbardContextProviderLegacy.js

-3
Original file line numberDiff line numberDiff line change
@@ -35,9 +35,6 @@ export class HubbardContextProviderLegacy extends HubbardUContextProvider {
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orderable: false,
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removable: true,
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},
38-
title: {
39-
"ui:classNames": "col-xs-12",
40-
},
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items: {
4239
atomicSpecies: this.defaultFieldStyles,
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atomicSpeciesIndex: { ...this.defaultFieldStyles, "ui:readonly": true },

‎src/context/providers/HubbardJContextProvider.js

+1-4
Original file line numberDiff line numberDiff line change
@@ -24,9 +24,6 @@ export class HubbardJContextProvider extends HubbardUContextProvider {
2424
orderable: true,
2525
removable: true,
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},
27-
title: {
28-
"ui:classNames": "col-xs-12",
29-
},
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items: {
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paramType: this.defaultFieldStyles,
3229
atomicSpecies: this.defaultFieldStyles,
@@ -38,7 +35,7 @@ export class HubbardJContextProvider extends HubbardUContextProvider {
3835

3936
get jsonSchema() {
4037
return {
41-
$schema: "http://json-schema.org/draft-04/schema#",
38+
$schema: "http://json-schema.org/draft-07/schema#",
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title: "",
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description: "Hubbard parameters for DFT+U+J calculation.",
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type: "array",

‎src/context/providers/HubbardUContextProvider.js

+1-4
Original file line numberDiff line numberDiff line change
@@ -58,9 +58,6 @@ export class HubbardUContextProvider extends mix(JSONSchemaFormDataProvider).wit
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orderable: false,
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removable: true,
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},
61-
title: {
62-
"ui:classNames": "col-xs-12",
63-
},
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items: {
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atomicSpecies: this.defaultFieldStyles,
6663
atomicOrbital: this.defaultFieldStyles,
@@ -71,7 +68,7 @@ export class HubbardUContextProvider extends mix(JSONSchemaFormDataProvider).wit
7168

7269
get jsonSchema() {
7370
return {
74-
$schema: "http://json-schema.org/draft-04/schema#",
71+
$schema: "http://json-schema.org/draft-07/schema#",
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title: "",
7673
description: "Hubbard U parameters for DFT+U or DFT+U+V calculation.",
7774
type: "array",

‎src/context/providers/HubbardVContextProvider.js

+1-4
Original file line numberDiff line numberDiff line change
@@ -40,9 +40,6 @@ export class HubbardVContextProvider extends HubbardUContextProvider {
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orderable: true,
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removable: true,
4242
},
43-
title: {
44-
"ui:classNames": "col-xs-12",
45-
},
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items: {
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atomicSpecies: this.defaultFieldStyles,
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atomicOrbital: this.defaultFieldStyles,
@@ -57,7 +54,7 @@ export class HubbardVContextProvider extends HubbardUContextProvider {
5754

5855
get jsonSchema() {
5956
return {
60-
$schema: "http://json-schema.org/draft-04/schema#",
57+
$schema: "http://json-schema.org/draft-07/schema#",
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title: "",
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description: "Hubbard V parameters for DFT+U+V calculation.",
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type: "array",

‎src/context/providers/IonDynamicsContextProvider.js

+1-1
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@@ -26,7 +26,7 @@ export class IonDynamicsContextProvider extends JSONSchemaFormDataProvider {
2626
// eslint-disable-next-line class-methods-use-this
2727
get jsonSchema() {
2828
return {
29-
$schema: "http://json-schema.org/draft-04/schema#",
29+
$schema: "http://json-schema.org/draft-07/schema#",
3030
type: "object",
3131
description: "Important parameters for molecular dynamics calculation",
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properties: {

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