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@exabyte-io/wode.js

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Comparing version 2024.3.29-0 to 2024.4.5-0

2

dist/context/providers.js

@@ -154,5 +154,5 @@ "use strict";

config: _makeImportant({
name: "starting_magnetization"
name: "collinearMagnetization"
})
}
};

@@ -9,3 +9,5 @@ "use strict";

var _made = require("@mat3ra/made");
var _lodash = _interopRequireDefault(require("lodash"));
var _mixwith = require("mixwith");
function _interopRequireDefault(obj) { return obj && obj.__esModule ? obj : { default: obj }; }
function _defineProperty(obj, key, value) { key = _toPropertyKey(key); if (key in obj) { Object.defineProperty(obj, key, { value: value, enumerable: true, configurable: true, writable: true }); } else { obj[key] = value; } return obj; }

@@ -15,4 +17,5 @@ function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : String(i); }

class CollinearMagnetizationContextProvider extends (0, _mixwith.mix)(_context.JSONSchemaFormDataProvider).with(_context.MaterialContextMixin) {
constructor(...args) {
super(...args);
constructor(config) {
var _this$uniqueElementsW;
super(config);
_defineProperty(this, "indexOfElement", element => {

@@ -22,7 +25,13 @@ return this.uniqueElementsWithLabels.indexOf(element) + 1;

_defineProperty(this, "transformData", data => {
return data.map(row => ({
const startingMagnetizationWithIndex = data.startingMagnetization.map(row => ({
...row,
index: this.indexOfElement(row.atomicSpecies)
}));
return {
...data,
startingMagnetization: startingMagnetizationWithIndex
};
});
this.firstElement = ((_this$uniqueElementsW = this.uniqueElementsWithLabels) === null || _this$uniqueElementsW === void 0 ? void 0 : _this$uniqueElementsW.length) > 0 ? this.uniqueElementsWithLabels[0] : "";
this.isTotalMagnetization = _lodash.default.get(this.data, "isTotalMagnetization", false);
}

@@ -34,23 +43,31 @@ get uniqueElementsWithLabels() {

}
// eslint-disable-next-line class-methods-use-this
get defaultData() {
var _this$uniqueElementsW;
return [{
index: 1,
atomicSpecies: ((_this$uniqueElementsW = this.uniqueElementsWithLabels) === null || _this$uniqueElementsW === void 0 ? void 0 : _this$uniqueElementsW.length) > 0 ? this.uniqueElementsWithLabels[0] : "",
value: 0.0
}];
return {
startingMagnetization: [{
index: 1,
atomicSpecies: this.firstElement,
value: 0.0
}],
isTotalMagnetization: false,
totalMagnetization: 0.0
};
}
// eslint-disable-next-line class-methods-use-this
get uiSchemaStyled() {
return {
"ui:options": {
addable: true,
orderable: false,
removable: true
startingMagnetization: {
items: {
atomicSpecies: {
"ui:classNames": "col-xs-3"
},
value: {
"ui:classNames": "col-xs-6"
}
},
"ui:readonly": this.isTotalMagnetization
},
items: {
atomicSpecies: this.defaultFieldStyles,
value: {
"ui:classNames": "col-xs-6 "
}
isTotalMagnetization: {},
totalMagnetization: {
"ui:classNames": "col-xs-6",
"ui:readonly": !this.isTotalMagnetization
}

@@ -60,24 +77,39 @@ };

get jsonSchema() {
var _this$uniqueElementsW2;
return {
$schema: "http://json-schema.org/draft-04/schema#",
$schema: "http://json-schema.org/draft-07/schema#",
title: "",
description: "Set starting magnetization, can have values in the range [-1, +1].",
type: "array",
items: {
type: "object",
properties: {
atomicSpecies: {
type: "string",
title: "Atomic species",
enum: this.uniqueElementsWithLabels,
default: ((_this$uniqueElementsW2 = this.uniqueElementsWithLabels) === null || _this$uniqueElementsW2 === void 0 ? void 0 : _this$uniqueElementsW2.length) > 0 ? this.uniqueElementsWithLabels[0] : ""
},
value: {
type: "number",
title: "Starting magnetization",
default: 0.0,
minimum: -1.0,
maximum: 1.0
type: "object",
properties: {
startingMagnetization: {
type: "array",
maxItems: this.uniqueElementsWithLabels.length,
items: {
type: "object",
properties: {
atomicSpecies: {
type: "string",
title: "Atomic species",
enum: this.uniqueElementsWithLabels,
default: this.firstElement
},
value: {
type: "number",
title: "Starting magnetization",
default: 0.0,
minimum: -1.0,
maximum: 1.0
}
}
}
},
isTotalMagnetization: {
type: "boolean",
title: "Set total magnetization instead",
default: false
},
totalMagnetization: {
type: "number",
title: "Total magnetization",
default: 0.0
}

@@ -84,0 +116,0 @@ }

@@ -43,5 +43,2 @@ "use strict";

},
title: {
"ui:classNames": "col-xs-12"
},
items: {

@@ -48,0 +45,0 @@ atomicSpecies: this.defaultFieldStyles,

@@ -28,5 +28,2 @@ "use strict";

},
title: {
"ui:classNames": "col-xs-12"
},
items: {

@@ -42,3 +39,3 @@ paramType: this.defaultFieldStyles,

return {
$schema: "http://json-schema.org/draft-04/schema#",
$schema: "http://json-schema.org/draft-07/schema#",
title: "",

@@ -45,0 +42,0 @@ description: "Hubbard parameters for DFT+U+J calculation.",

@@ -41,5 +41,2 @@ "use strict";

},
title: {
"ui:classNames": "col-xs-12"
},
items: {

@@ -54,3 +51,3 @@ atomicSpecies: this.defaultFieldStyles,

return {
$schema: "http://json-schema.org/draft-04/schema#",
$schema: "http://json-schema.org/draft-07/schema#",
title: "",

@@ -57,0 +54,0 @@ description: "Hubbard U parameters for DFT+U or DFT+U+V calculation.",

@@ -41,5 +41,2 @@ "use strict";

},
title: {
"ui:classNames": "col-xs-12"
},
items: {

@@ -59,3 +56,3 @@ atomicSpecies: this.defaultFieldStyles,

return {
$schema: "http://json-schema.org/draft-04/schema#",
$schema: "http://json-schema.org/draft-07/schema#",
title: "",

@@ -62,0 +59,0 @@ description: "Hubbard V parameters for DFT+U+V calculation.",

@@ -33,3 +33,3 @@ "use strict";

return {
$schema: "http://json-schema.org/draft-04/schema#",
$schema: "http://json-schema.org/draft-07/schema#",
type: "object",

@@ -36,0 +36,0 @@ description: "Important parameters for molecular dynamics calculation",

{
"name": "@exabyte-io/wode.js",
"version": "2024.3.29-0",
"version": "2024.4.5-0",
"description": "WOrkflow DEfinitions",

@@ -49,4 +49,4 @@ "scripts": {

"devDependencies": {
"@exabyte-io/ade.js": "2024.3.29-0",
"@exabyte-io/application-flavors.js": "2024.3.29-0",
"@exabyte-io/ade.js": "2024.4.5-0",
"@exabyte-io/application-flavors.js": "2024.4.5-0",
"@exabyte-io/eslint-config": "^2022.11.17-0",

@@ -53,0 +53,0 @@ "@exabyte-io/ide.js": "2024.3.26-0",

@@ -108,4 +108,4 @@ import context from "./context";

providerCls: CollinearMagnetizationContextProvider,
config: _makeImportant({ name: "starting_magnetization" }),
config: _makeImportant({ name: "collinearMagnetization" }),
},
};
import { JSONSchemaFormDataProvider, MaterialContextMixin } from "@mat3ra/code/dist/js/context";
import { Made } from "@mat3ra/made";
import lodash from "lodash";
import { mix } from "mixwith";

@@ -10,2 +11,9 @@

constructor(config) {
super(config);
this.firstElement =
this.uniqueElementsWithLabels?.length > 0 ? this.uniqueElementsWithLabels[0] : "";
this.isTotalMagnetization = lodash.get(this.data, "isTotalMagnetization", false);
}
get uniqueElementsWithLabels() {

@@ -20,36 +28,47 @@ const elementsWithLabelsArray = this.material?.Basis?.elementsWithLabelsArray || [];

// eslint-disable-next-line class-methods-use-this
get defaultData() {
return [
{
index: 1,
atomicSpecies:
this.uniqueElementsWithLabels?.length > 0
? this.uniqueElementsWithLabels[0]
: "",
value: 0.0,
},
];
return {
startingMagnetization: [
{
index: 1,
atomicSpecies: this.firstElement,
value: 0.0,
},
],
isTotalMagnetization: false,
totalMagnetization: 0.0,
};
}
transformData = (data) => {
return data.map((row) => ({
const startingMagnetizationWithIndex = data.startingMagnetization.map((row) => ({
...row,
index: this.indexOfElement(row.atomicSpecies),
}));
return {
...data,
startingMagnetization: startingMagnetizationWithIndex,
};
};
// eslint-disable-next-line class-methods-use-this
get uiSchemaStyled() {
return {
"ui:options": {
addable: true,
orderable: false,
removable: true,
},
items: {
atomicSpecies: this.defaultFieldStyles,
value: {
"ui:classNames": "col-xs-6 ",
startingMagnetization: {
items: {
atomicSpecies: {
"ui:classNames": "col-xs-3",
},
value: {
"ui:classNames": "col-xs-6",
},
},
"ui:readonly": this.isTotalMagnetization,
},
isTotalMagnetization: {},
totalMagnetization: {
"ui:classNames": "col-xs-6",
"ui:readonly": !this.isTotalMagnetization,
},
};

@@ -60,26 +79,39 @@ }

return {
$schema: "http://json-schema.org/draft-04/schema#",
$schema: "http://json-schema.org/draft-07/schema#",
title: "",
description: "Set starting magnetization, can have values in the range [-1, +1].",
type: "array",
items: {
type: "object",
properties: {
atomicSpecies: {
type: "string",
title: "Atomic species",
enum: this.uniqueElementsWithLabels,
default:
this.uniqueElementsWithLabels?.length > 0
? this.uniqueElementsWithLabels[0]
: "",
type: "object",
properties: {
startingMagnetization: {
type: "array",
maxItems: this.uniqueElementsWithLabels.length,
items: {
type: "object",
properties: {
atomicSpecies: {
type: "string",
title: "Atomic species",
enum: this.uniqueElementsWithLabels,
default: this.firstElement,
},
value: {
type: "number",
title: "Starting magnetization",
default: 0.0,
minimum: -1.0,
maximum: 1.0,
},
},
},
value: {
type: "number",
title: "Starting magnetization",
default: 0.0,
minimum: -1.0,
maximum: 1.0,
},
},
isTotalMagnetization: {
type: "boolean",
title: "Set total magnetization instead",
default: false,
},
totalMagnetization: {
type: "number",
title: "Total magnetization",
default: 0.0,
},
},

@@ -86,0 +118,0 @@ };

@@ -38,5 +38,2 @@ import { HubbardUContextProvider } from "./HubbardUContextProvider";

},
title: {
"ui:classNames": "col-xs-12",
},
items: {

@@ -43,0 +40,0 @@ atomicSpecies: this.defaultFieldStyles,

@@ -27,5 +27,2 @@ import { HubbardUContextProvider } from "./HubbardUContextProvider";

},
title: {
"ui:classNames": "col-xs-12",
},
items: {

@@ -42,3 +39,3 @@ paramType: this.defaultFieldStyles,

return {
$schema: "http://json-schema.org/draft-04/schema#",
$schema: "http://json-schema.org/draft-07/schema#",
title: "",

@@ -45,0 +42,0 @@ description: "Hubbard parameters for DFT+U+J calculation.",

@@ -61,5 +61,2 @@ import { JSONSchemaFormDataProvider, MaterialContextMixin } from "@mat3ra/code/dist/js/context";

},
title: {
"ui:classNames": "col-xs-12",
},
items: {

@@ -75,3 +72,3 @@ atomicSpecies: this.defaultFieldStyles,

return {
$schema: "http://json-schema.org/draft-04/schema#",
$schema: "http://json-schema.org/draft-07/schema#",
title: "",

@@ -78,0 +75,0 @@ description: "Hubbard U parameters for DFT+U or DFT+U+V calculation.",

@@ -43,5 +43,2 @@ import { HubbardUContextProvider } from "./HubbardUContextProvider";

},
title: {
"ui:classNames": "col-xs-12",
},
items: {

@@ -61,3 +58,3 @@ atomicSpecies: this.defaultFieldStyles,

return {
$schema: "http://json-schema.org/draft-04/schema#",
$schema: "http://json-schema.org/draft-07/schema#",
title: "",

@@ -64,0 +61,0 @@ description: "Hubbard V parameters for DFT+U+V calculation.",

@@ -29,3 +29,3 @@ import { JSONSchemaFormDataProvider } from "@mat3ra/code/dist/js/context";

return {
$schema: "http://json-schema.org/draft-04/schema#",
$schema: "http://json-schema.org/draft-07/schema#",
type: "object",

@@ -32,0 +32,0 @@ description: "Important parameters for molecular dynamics calculation",

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