@mat3ra/wode 2026.6.29-0 → 2026.7.3-0

package/dist/js/Subworkflow.d.ts

@@ -7,13 +7,11 @@ import { type ComputedEntityMixin } from "@mat3ra/ide/dist/js/compute";
 import type { Material } from "@mat3ra/made";
 import { Model, ModelFactory } from "@mat3ra/mode";
 import type { MetaPropertyHolder } from "@mat3ra/prode";
-import type { MaterialExternalContext } from "./context/mixins/MaterialContextMixin";
-import type { MaterialsExternalContext } from "./context/mixins/MaterialsContextMixin";
-import type { MaterialsSetExternalContext } from "./context/mixins/MaterialsSetContextMixin";
-import type { JobExternalContext, WorkflowExternalContext } from "./context/providers/by_application/espresso/QEPWXInputDataManager";
+import type { WorkflowExternalContext } from "./context/providers/by_application/espresso/QEPWXInputDataManager";
 import { type SubworkflowSchemaMixin } from "./generated/SubworkflowSchemaMixin";
 import { SubworkflowUnit } from "./units";
 import type { AnySubworkflowUnit } from "./units/factory";
+import type { WorkflowRenderContext } from "./Workflow";
 type ConvergenceConfig = {
     parameter: "N_k" | "N_k_nonuniform";
     parameterInitial: number | [number, number, number];
@@ -28,7 +26,7 @@ type ConvergenceConfig = {
 };
 interface Subworkflow extends DefaultableInMemoryEntity, NamedInMemoryEntity, SubworkflowSchemaMixin, HashedEntity, Omit<ComputedEntityMixin, "compute"> {
 }
-type SubworkflowExternalContext = MaterialExternalContext & MaterialsExternalContext & MaterialsSetExternalContext & WorkflowExternalContext & JobExternalContext;
+type SubworkflowExternalContext = WorkflowRenderContext & WorkflowExternalContext;
 declare class Subworkflow extends InMemoryEntity implements SubworkflowSchema {
     private ModelFactory;
     private applicationInstance;

package/dist/js/Workflow.d.ts

@@ -21,8 +21,10 @@ import type { WorkflowSchema } from "./workflows/types";
 interface Workflow extends Defaultable, NamedInMemoryEntity, WorkflowSchemaMixin, Taggable, HashedEntity, ComputedEntityMixin, HasDescription {
     compute: WorkflowSchema["compute"];
 }
-/** Context passed to Workflow.render() before `workflowHasRelaxation` is injected for subworkflows. */
-export type WorkflowRenderContext = MaterialExternalContext & MaterialsExternalContext & MaterialsSetExternalContext & JobExternalContext;
+/** Context passed to Workflow.render(); subworkflows also receive `workflowHasRelaxation`. */
+export type WorkflowRenderContext = MaterialExternalContext & MaterialsExternalContext & MaterialsSetExternalContext & JobExternalContext & {
+    scopeGlobal?: Record<string, unknown>;
+};
 declare class Workflow extends InMemoryEntity implements WorkflowSchema {
     createDefault: () => Workflow;
     static readonly defaultConfig: WorkflowSchema;

package/dist/js/context/providers/base/ContextProvider.d.ts

@@ -66,6 +66,10 @@ DataForRendering = S["data"]> {
     getDataForRendering(): DataForRendering;
     getContextItemData(): S;
     getContextItemDataForRendering(): ContextItemForRendering<S, DataForRendering>;
+    /**
+     * Resolves Jinja placeholders in persisted context `data` from `scope.global`.
+     */
+    renderContext(scopeGlobal: Record<string, unknown>): boolean;
     /**
      * Helper method to find a context item from a unit context array by name.
      * Returns a partial schema object that can be safely passed to constructors.

package/dist/js/context/providers/base/ContextProvider.js

@@ -1,6 +1,18 @@
 "use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
 Object.defineProperty(exports, "__esModule", { value: true });
+const standata_1 = require("@mat3ra/standata");
 const utils_1 = require("@mat3ra/utils");
+const nunjucks_1 = __importDefault(require("nunjucks"));
+const nunjucksEnvironment = (0, standata_1.setupNunjucksEnvironment)(new nunjucks_1.default.Environment());
+const parseNumericStrings = (_key, value) => {
+    if (typeof value === "string" && value.trim() !== "" && !Number.isNaN(Number(value))) {
+        return Number(value);
+    }
+    return value;
+};
 /**
  * Context providers expose three data layers. Keep them separate.
  *
@@ -75,6 +87,21 @@ class ContextProvider {
             data: this.getDataForRendering(),
         };
     }
+    /**
+     * Resolves Jinja placeholders in persisted context `data` from `scope.global`.
+     */
+    renderContext(scopeGlobal) {
+        const data = this.getData();
+        const dataJson = JSON.stringify(data);
+        const renderedJson = nunjucksEnvironment.renderString(dataJson, scopeGlobal);
+        const resolved = JSON.parse(renderedJson, parseNumericStrings);
+        if (JSON.stringify(data) === JSON.stringify(resolved)) {
+            return false;
+        }
+        this.setData(resolved);
+        this.setIsEdited(true);
+        return true;
+    }
     /**
      * Helper method to find a context item from a unit context array by name.
      * Returns a partial schema object that can be safely passed to constructors.

package/dist/js/context/providers/by_application/espresso/QEPWXInputDataManager.js

@@ -52,7 +52,7 @@ class QEPWXInputDataManager extends JSONSchemaDataProvider_1.default {
             const pseudo = (((_b = this.methodData) === null || _b === void 0 ? void 0 : _b.pseudo) || []).find((p) => p.element === symbolWithoutLabel);
             return {
                 X: `${symbolWithoutLabel}${label}`,
-                Mass_X: periodic_table_js_1.PERIODIC_TABLE[symbol].atomic_mass,
+                Mass_X: periodic_table_js_1.PERIODIC_TABLE[symbolWithoutLabel].atomic_mass,
                 PseudoPot_X: (pseudo === null || pseudo === void 0 ? void 0 : pseudo.filename) || path_1.default.basename((pseudo === null || pseudo === void 0 ? void 0 : pseudo.path) || ""),
             };
         });

package/dist/js/context/providers/index.d.ts

@@ -65,11 +65,14 @@ export type AssignmentContext = Record<AssignmentUnitSchema["operand"], Assignme
 export type SubworkflowContext = {
     subworkflowContext: AssignmentContext;
 };
+export type ScopeGlobalExternalContext = {
+    scopeGlobal?: Record<string, unknown>;
+};
 /**
  * External context type used by ExecutionUnitInput when creating providers.
  * This type is always expected to be present when providers are instantiated.
  */
-export type ExternalContext = ApplicationExternalContext & WorkflowExternalContext & JobExternalContext & MaterialsExternalContext & MethodDataExternalContext & MaterialsSetExternalContext & MaterialExternalContext & JinjaExternalContext & SubworkflowContext;
+export type ExternalContext = ApplicationExternalContext & WorkflowExternalContext & JobExternalContext & MaterialsExternalContext & MethodDataExternalContext & MaterialsSetExternalContext & MaterialExternalContext & JinjaExternalContext & SubworkflowContext & ScopeGlobalExternalContext;
 /**
  * Type for provider names as they appear in templates.
  */

package/dist/js/units/ExecutionUnit.d.ts

@@ -43,8 +43,9 @@ declare class ExecutionUnit extends ExecutionUnit_base implements Schema {
     render(externalContext: ExternalContext, convergence?: ConvergenceParameter): void;
     private getContextProvidersInstances;
     savePersistentContext(): void;
+    renderContext(scopeGlobal: Record<string, unknown>): void;
     saveRenderingContext(externalContext: ExternalContext): void;
-    saveContext(externalContext: ExternalContext): void;
+    saveContext({ scopeGlobal, ...externalContext }: ExternalContext): void;
     getHashObject(): {
         application: {
             _id?: string;

package/dist/js/units/ExecutionUnit.js

@@ -130,7 +130,7 @@ class ExecutionUnit extends BaseUnit_1.default {
                 .flat()),
         ];
         // TODO: kgrid should be abstracted and selected by user
-        const parameterToContextProviderMap = {
+        const parameterToProviderMap = {
             N_k: "kgrid",
             N_k_nonuniform: "kgrid",
         };
@@ -139,8 +139,7 @@ class ExecutionUnit extends BaseUnit_1.default {
             return (0, providers_1.createProvider)(name, this.context, externalContext);
         })
             .map((provider) => {
-            if (convergence &&
-                provider.name === parameterToContextProviderMap[convergence.name]) {
+            if (convergence && provider.name === parameterToProviderMap[convergence.name]) {
                 provider.applyConvergenceParameter(convergence);
             }
             return provider;
@@ -150,17 +149,28 @@ class ExecutionUnit extends BaseUnit_1.default {
         const persistentItems = this.contextProvidersInstances.map((p) => p.getContextItemData());
         this.context = persistentItems.filter((c) => c.isEdited);
     }
+    renderContext(scopeGlobal) {
+        this.contextProvidersInstances.forEach((provider) => {
+            provider.renderContext(scopeGlobal);
+        });
+    }
     saveRenderingContext(externalContext) {
+        // scopeGlobal resolves provider data only; do not pass it to input Jinja templates.
+        // eslint-disable-next-line @typescript-eslint/no-unused-vars -- omitted from Jinja context
+        const { scopeGlobal, ...renderingExternalContext } = externalContext;
         const renderingItems = this.contextProvidersInstances.map((p) => p.getContextItemDataForRendering());
         this.renderingContext = {
             ...Object.fromEntries(renderingItems.map((context) => [context.name, context.data])),
-            ...externalContext,
+            ...renderingExternalContext,
         };
         this.input = this.inputInstances.map((input) => {
             return input.render(this.renderingContext).toJSON();
         });
     }
-    saveContext(externalContext) {
+    saveContext({ scopeGlobal, ...externalContext }) {
+        if (scopeGlobal) {
+            this.renderContext(scopeGlobal);
+        }
         this.savePersistentContext();
         this.saveRenderingContext(externalContext);
     }

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/wode",
-    "version": "2026.6.29-0",
+    "version": "2026.7.3-0",
     "description": "WOrkflow DEfinitions",
     "scripts": {
         "test": "mocha --recursive --bail --require ts-node/register 'tests/js/**/*.ts'",

package/src/js/Subworkflow.ts

@@ -20,14 +20,8 @@ import type { MetaPropertyHolder } from "@mat3ra/prode";
 import { ApplicationRegistry, setUnitLinks } from "@mat3ra/standata";
 import { Utils } from "@mat3ra/utils";
 
-import type { MaterialExternalContext } from "./context/mixins/MaterialContextMixin";
-import type { MaterialsExternalContext } from "./context/mixins/MaterialsContextMixin";
-import type { MaterialsSetExternalContext } from "./context/mixins/MaterialsSetContextMixin";
 import type { AssignmentContext, ExternalContext } from "./context/providers";
-import type {
-    JobExternalContext,
-    WorkflowExternalContext,
-} from "./context/providers/by_application/espresso/QEPWXInputDataManager";
+import type { WorkflowExternalContext } from "./context/providers/by_application/espresso/QEPWXInputDataManager";
 import { createConvergenceParameter } from "./convergence/factory";
 import { UnitTag, UnitType } from "./enums";
 import {
@@ -36,6 +30,7 @@ import {
 } from "./generated/SubworkflowSchemaMixin";
 import { AssignmentUnit, ConditionUnit, SubworkflowUnit, UnitFactory } from "./units";
 import type { AnySubworkflowUnit } from "./units/factory";
+import type { WorkflowRenderContext } from "./Workflow";
 
 type ConvergenceConfig = {
     parameter: "N_k" | "N_k_nonuniform";
@@ -57,11 +52,7 @@ interface Subworkflow
         HashedEntity,
         Omit<ComputedEntityMixin, "compute"> {}
 
-type SubworkflowExternalContext = MaterialExternalContext &
-    MaterialsExternalContext &
-    MaterialsSetExternalContext &
-    WorkflowExternalContext &
-    JobExternalContext;
+type SubworkflowExternalContext = WorkflowRenderContext & WorkflowExternalContext;
 
 class Subworkflow extends InMemoryEntity implements SubworkflowSchema {
     private ModelFactory: typeof ModelFactory;

package/src/js/Workflow.ts

@@ -55,11 +55,13 @@ interface Workflow
     compute: WorkflowSchema["compute"];
 }
 
-/** Context passed to Workflow.render() before `workflowHasRelaxation` is injected for subworkflows. */
+/** Context passed to Workflow.render(); subworkflows also receive `workflowHasRelaxation`. */
 export type WorkflowRenderContext = MaterialExternalContext &
     MaterialsExternalContext &
     MaterialsSetExternalContext &
-    JobExternalContext;
+    JobExternalContext & {
+        scopeGlobal?: Record<string, unknown>;
+    };
 
 class Workflow extends InMemoryEntity implements WorkflowSchema {
     declare createDefault: () => Workflow;

package/src/js/context/providers/base/ContextProvider.ts

@@ -1,5 +1,7 @@
 import { type ContextItemSchema } from "@mat3ra/esse/dist/js/types";
+import { setupNunjucksEnvironment } from "@mat3ra/standata";
 import { Utils } from "@mat3ra/utils";
+import nunjucks from "nunjucks";
 
 export type UnitContext = ContextItemSchema[];
 export type ContextName = ContextItemSchema["name"];
@@ -28,6 +30,16 @@ export type EntityName = "unit" | "subworkflow";
 /** Minimal bound for provider external context; the full contract is ExternalContext in context/providers/index.ts */
 export type BaseExternalContext = object;
 
+const nunjucksEnvironment = setupNunjucksEnvironment(new nunjucks.Environment());
+
+const parseNumericStrings = (_key: string, value: unknown) => {
+    if (typeof value === "string" && value.trim() !== "" && !Number.isNaN(Number(value))) {
+        return Number(value);
+    }
+
+    return value;
+};
+
 /**
  * Context providers expose three data layers. Keep them separate.
  *
@@ -134,6 +146,25 @@ abstract class ContextProvider<
         };
     }
 
+    /**
+     * Resolves Jinja placeholders in persisted context `data` from `scope.global`.
+     */
+    renderContext(scopeGlobal: Record<string, unknown>): boolean {
+        const data = this.getData();
+        const dataJson = JSON.stringify(data);
+        const renderedJson = nunjucksEnvironment.renderString(dataJson, scopeGlobal);
+        const resolved = JSON.parse(renderedJson, parseNumericStrings) as S["data"];
+
+        if (JSON.stringify(data) === JSON.stringify(resolved)) {
+            return false;
+        }
+
+        this.setData(resolved);
+        this.setIsEdited(true);
+
+        return true;
+    }
+
     /**
      * Helper method to find a context item from a unit context array by name.
      * Returns a partial schema object that can be safely passed to constructors.

package/src/js/context/providers/by_application/espresso/QEPWXInputDataManager.ts

@@ -117,7 +117,7 @@ class QEPWXInputDataManager extends JSONSchemaDataProvider<Schema, ExternalConte
             );
             return {
                 X: `${symbolWithoutLabel}${label}`,
-                Mass_X: PERIODIC_TABLE[symbol].atomic_mass,
+                Mass_X: PERIODIC_TABLE[symbolWithoutLabel].atomic_mass,
                 PseudoPot_X: pseudo?.filename || path.basename(pseudo?.path || ""),
             };
         });

package/src/js/context/providers/index.ts

@@ -77,6 +77,10 @@ export type SubworkflowContext = {
     subworkflowContext: AssignmentContext;
 };
 
+export type ScopeGlobalExternalContext = {
+    scopeGlobal?: Record<string, unknown>;
+};
+
 /**
  * External context type used by ExecutionUnitInput when creating providers.
  * This type is always expected to be present when providers are instantiated.
@@ -89,7 +93,8 @@ export type ExternalContext = ApplicationExternalContext &
     MaterialsSetExternalContext &
     MaterialExternalContext &
     JinjaExternalContext &
-    SubworkflowContext;
+    SubworkflowContext &
+    ScopeGlobalExternalContext;
 
 /**
  * Type for provider names as they appear in templates.

package/src/js/units/ExecutionUnit.ts

@@ -207,7 +207,7 @@ class ExecutionUnit extends (BaseUnit as Base) implements Schema {
         ];
 
         // TODO: kgrid should be abstracted and selected by user
-        const parameterToContextProviderMap = {
+        const parameterToProviderMap = {
             N_k: "kgrid",
             N_k_nonuniform: "kgrid",
         } as const;
@@ -217,10 +217,7 @@ class ExecutionUnit extends (BaseUnit as Base) implements Schema {
                 return createProvider(name, this.context, externalContext);
             })
             .map((provider) => {
-                if (
-                    convergence &&
-                    provider.name === parameterToContextProviderMap[convergence.name]
-                ) {
+                if (convergence && provider.name === parameterToProviderMap[convergence.name]) {
                     provider.applyConvergenceParameter(convergence);
                 }
                 return provider;
@@ -232,20 +229,33 @@ class ExecutionUnit extends (BaseUnit as Base) implements Schema {
         this.context = persistentItems.filter((c) => c.isEdited);
     }
 
+    renderContext(scopeGlobal: Record<string, unknown>) {
+        this.contextProvidersInstances.forEach((provider) => {
+            provider.renderContext(scopeGlobal);
+        });
+    }
+
     saveRenderingContext(externalContext: ExternalContext) {
+        // scopeGlobal resolves provider data only; do not pass it to input Jinja templates.
+        // eslint-disable-next-line @typescript-eslint/no-unused-vars -- omitted from Jinja context
+        const { scopeGlobal, ...renderingExternalContext } = externalContext;
         const renderingItems = this.contextProvidersInstances.map((p) =>
             p.getContextItemDataForRendering(),
         );
         this.renderingContext = {
             ...Object.fromEntries(renderingItems.map((context) => [context.name, context.data])),
-            ...externalContext,
+            ...renderingExternalContext,
         };
         this.input = this.inputInstances.map((input) => {
             return input.render(this.renderingContext).toJSON();
         });
     }
 
-    saveContext(externalContext: ExternalContext) {
+    saveContext({ scopeGlobal, ...externalContext }: ExternalContext) {
+        if (scopeGlobal) {
+            this.renderContext(scopeGlobal);
+        }
+
         this.savePersistentContext();
         this.saveRenderingContext(externalContext);
     }