@mat3ra/wode 2026.5.23-0 → 2026.5.29-0

package/dist/js/Subworkflow.d.ts

@@ -0,0 +1,714 @@
+import { Application } from "@mat3ra/ade";
+import { type DefaultableInMemoryEntity, type NamedInMemoryEntity, InMemoryEntity } from "@mat3ra/code/dist/js/entity";
+import { type HashedEntity } from "@mat3ra/code/dist/js/entity/mixins/HashedEntityMixin";
+import type { AnyObject } from "@mat3ra/esse/dist/js/esse/types";
+import type { JobSchema, SubworkflowSchema } from "@mat3ra/esse/dist/js/types";
+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 SubworkflowSchemaMixin } from "./generated/SubworkflowSchemaMixin";
+import { SubworkflowUnit } from "./units";
+import type { AnySubworkflowUnit } from "./units/factory";
+type ConvergenceConfig = {
+    parameter: "N_k" | "N_k_nonuniform";
+    parameterInitial: number | [number, number, number];
+    parameterIncrement: number;
+    result: string;
+    resultInitial: number;
+    condition: string;
+    operator: string;
+    tolerance: number;
+    maxOccurrences: number;
+    externalContext: SubworkflowExternalContext;
+};
+interface Subworkflow extends DefaultableInMemoryEntity, NamedInMemoryEntity, SubworkflowSchemaMixin, HashedEntity, Omit<ComputedEntityMixin, "compute"> {
+}
+type SubworkflowExternalContext = MaterialExternalContext & MaterialsExternalContext & MaterialsSetExternalContext & WorkflowExternalContext & JobExternalContext;
+declare class Subworkflow extends InMemoryEntity implements SubworkflowSchema {
+    private ModelFactory;
+    private applicationInstance;
+    unitsInstances: AnySubworkflowUnit[];
+    modelInstance: Model;
+    properties: string[];
+    repetition: number;
+    static createDefault: () => Subworkflow;
+    toJSON: () => SubworkflowSchema & AnyObject;
+    _json: SubworkflowSchema & AnyObject;
+    static get jsonSchema(): import("json-schema").JSONSchema7 | undefined;
+    constructor(config: SubworkflowSchema, _ModelFactory?: typeof ModelFactory);
+    static get defaultConfig(): {
+        _id: any;
+        name: string;
+        application: import("@mat3ra/esse/dist/js/types").ApplicationSchema | undefined;
+        model: {
+            functional: string;
+            method: {
+                readonly type: "pseudopotential";
+                readonly subtype: "us";
+            };
+            type: "dft";
+            subtype: "gga";
+        };
+        properties: never[];
+        units: never[];
+    };
+    setRepetition(repetition: number): void;
+    getAsUnit(): SubworkflowUnit;
+    setApplication(application: Application): void;
+    setModel(model: Model): void;
+    private buildExternalContext;
+    render(context: SubworkflowExternalContext): void;
+    /**
+     * TODO: reuse workflow function instead
+     */
+    addUnit(unit: AnySubworkflowUnit, index?: number): void;
+    private setUnits;
+    removeUnit(flowchartId: string): void;
+    getUnit(flowchartId: string): AnySubworkflowUnit | undefined;
+    unitIndex(flowchartId: string): number;
+    replaceUnit(index: number, unit: AnySubworkflowUnit): void;
+    setIsDraft(bool: boolean): void;
+    get methodData(): {
+        [k: string]: unknown;
+        searchText?: string;
+    } | undefined;
+    /**
+     * @summary
+     * Returns object for hashing of the workflow. Meaningful fields are units, app and model.
+     * units must be sorted topologically before hashing (already sorted).
+     */
+    getHashObject(): {
+        application: string;
+        model: string;
+        units: string;
+    };
+    findUnitById(id: string): {
+        _id?: string;
+        slug?: string;
+        systemName?: string;
+        schemaVersion?: string;
+        name: string;
+        isDefault?: boolean;
+        preProcessors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        postProcessors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        monitors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        results: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        tags?: string[];
+        status?: "idle" | "active" | "warning" | "error" | "finished";
+        statusTrack?: {
+            trackedAt: number;
+            status: string;
+            repetition?: number;
+        }[];
+        isDraft?: boolean;
+        type: "io";
+        head?: boolean;
+        flowchartId: string;
+        next?: string;
+        enableRender?: boolean;
+        subtype: "input" | "output" | "dataFrame";
+        source: "api" | "object_storage";
+        input: ({
+            type: "api";
+            endpoint: string;
+            endpoint_options: {};
+            name?: string;
+        } | {
+            type: "object_storage";
+            objectData: {
+                CONTAINER?: string;
+                NAME?: string;
+                PROVIDER?: string;
+                REGION?: string;
+                SIZE?: number;
+                TIMESTAMP?: string;
+            };
+            overwrite?: boolean;
+            pathname?: string;
+            basename?: string;
+            filetype?: string;
+        })[];
+    } | {
+        _id?: string;
+        slug?: string;
+        systemName?: string;
+        schemaVersion?: string;
+        name: string;
+        isDefault?: boolean;
+        preProcessors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        postProcessors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        monitors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        results: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        tags?: string[];
+        status?: "idle" | "active" | "warning" | "error" | "finished";
+        statusTrack?: {
+            trackedAt: number;
+            status: string;
+            repetition?: number;
+        }[];
+        isDraft?: boolean;
+        type: "condition";
+        head?: boolean;
+        flowchartId: string;
+        next?: string;
+        enableRender?: boolean;
+        input: {
+            scope: string;
+            name: string;
+        }[];
+        statement: string;
+        then: string;
+        else: string;
+        maxOccurrences: number;
+        throwException?: boolean;
+    } | {
+        _id?: string;
+        slug?: string;
+        systemName?: string;
+        schemaVersion?: string;
+        name: string;
+        isDefault?: boolean;
+        preProcessors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        postProcessors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        monitors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        results: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        tags?: string[];
+        status?: "idle" | "active" | "warning" | "error" | "finished";
+        statusTrack?: {
+            trackedAt: number;
+            status: string;
+            repetition?: number;
+        }[];
+        isDraft?: boolean;
+        type: "assertion";
+        head?: boolean;
+        flowchartId: string;
+        next?: string;
+        enableRender?: boolean;
+        statement: string;
+        errorMessage?: string;
+    } | {
+        _id?: string;
+        slug?: string;
+        systemName?: string;
+        schemaVersion?: string;
+        name: string;
+        isDefault?: boolean;
+        preProcessors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        postProcessors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        monitors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        results: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        tags?: string[];
+        status?: "idle" | "active" | "warning" | "error" | "finished";
+        statusTrack?: {
+            trackedAt: number;
+            status: string;
+            repetition?: number;
+        }[];
+        isDraft?: boolean;
+        type: "execution";
+        head?: boolean;
+        flowchartId: string;
+        next?: string;
+        enableRender?: boolean;
+        application: {
+            _id?: string;
+            slug?: string;
+            systemName?: string;
+            schemaVersion?: string;
+            name: string;
+            isDefault?: boolean;
+            shortName: string;
+            summary: string;
+            version: string;
+            build: string;
+            isDefaultVersion?: boolean;
+            hasAdvancedComputeOptions?: boolean;
+            isLicensed?: boolean;
+            isUsingMaterial?: boolean;
+            runConfig?: {
+                commandTemplate: string;
+                outFileName: string;
+            };
+        };
+        executable: {
+            _id?: string;
+            slug?: string;
+            systemName?: string;
+            schemaVersion?: string;
+            name: string;
+            isDefault?: boolean;
+            applicationName: string;
+            applicationVersion: string;
+            hasAdvancedComputeOptions?: boolean;
+        };
+        flavor: {
+            _id?: string;
+            slug?: string;
+            systemName?: string;
+            schemaVersion?: string;
+            name: string;
+            isDefault?: boolean;
+            preProcessors: {
+                name: string;
+                [k: string]: unknown;
+            }[];
+            postProcessors: {
+                name: string;
+                [k: string]: unknown;
+            }[];
+            monitors: {
+                name: string;
+                [k: string]: unknown;
+            }[];
+            results: {
+                name: string;
+                [k: string]: unknown;
+            }[];
+            executableName: string;
+            applicationName: string;
+            applicationVersion: string;
+            input: {
+                templateId?: string;
+                templateName?: string;
+                name: string;
+            }[];
+        };
+        input: {
+            template: {
+                _id?: string;
+                slug?: string;
+                systemName?: string;
+                schemaVersion?: string;
+                name: string;
+                executableName: string;
+                applicationName: string;
+                applicationVersion: string;
+                contextProviders: {
+                    name: import("@mat3ra/esse/dist/js/types").ContextProviderNameEnum;
+                }[];
+                content: string;
+            };
+            rendered?: string;
+            isManuallyChanged: boolean;
+        }[];
+        context: ({
+            name: "input";
+            data: {
+                contextProviderName: "nwchem-total-energy";
+                CHARGE: number;
+                MULT: number;
+                BASIS: string;
+                NAT: number;
+                NTYP: number;
+                ATOMIC_POSITIONS: string;
+                ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS: string;
+                ATOMIC_SPECIES: string;
+                FUNCTIONAL: string;
+                CARTESIAN: boolean;
+            } | {
+                IBRAV: number;
+                RESTART_MODE: "from_scratch" | "restart";
+                ATOMIC_SPECIES: {
+                    X: string;
+                    Mass_X: number;
+                    PseudoPot_X: string;
+                }[];
+                ATOMIC_SPECIES_WITH_LABELS: {
+                    X: string;
+                    Mass_X: number;
+                    PseudoPot_X: string;
+                }[];
+                NAT: number;
+                NTYP: number;
+                NTYP_WITH_LABELS: number;
+                ATOMIC_POSITIONS?: {
+                    X?: string;
+                    x: number;
+                    y: number;
+                    z: number;
+                    "if_pos(1)"?: number;
+                    "if_pos(2)"?: number;
+                    "if_pos(3)"?: number;
+                }[];
+                ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS?: string;
+                CELL_PARAMETERS: {
+                    v1?: [number, number, number];
+                    v2?: [number, number, number];
+                    v3?: [number, number, number];
+                };
+                FIRST_IMAGE: {
+                    X?: string;
+                    x: number;
+                    y: number;
+                    z: number;
+                    "if_pos(1)"?: number;
+                    "if_pos(2)"?: number;
+                    "if_pos(3)"?: number;
+                }[];
+                LAST_IMAGE: {
+                    X?: string;
+                    x: number;
+                    y: number;
+                    z: number;
+                    "if_pos(1)"?: number;
+                    "if_pos(2)"?: number;
+                    "if_pos(3)"?: number;
+                }[];
+                INTERMEDIATE_IMAGES: {
+                    X?: string;
+                    x: number;
+                    y: number;
+                    z: number;
+                    "if_pos(1)"?: number;
+                    "if_pos(2)"?: number;
+                    "if_pos(3)"?: number;
+                }[][];
+                contextProviderName: "qe-neb";
+            } | {
+                IBRAV: number;
+                RESTART_MODE: "from_scratch" | "restart";
+                ATOMIC_SPECIES: {
+                    X: string;
+                    Mass_X: number;
+                    PseudoPot_X: string;
+                }[];
+                ATOMIC_SPECIES_WITH_LABELS: {
+                    X: string;
+                    Mass_X: number;
+                    PseudoPot_X: string;
+                }[];
+                NAT: number;
+                NTYP: number;
+                NTYP_WITH_LABELS: number;
+                ATOMIC_POSITIONS: {
+                    X?: string;
+                    x: number;
+                    y: number;
+                    z: number;
+                    "if_pos(1)"?: number;
+                    "if_pos(2)"?: number;
+                    "if_pos(3)"?: number;
+                }[];
+                ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS: string;
+                CELL_PARAMETERS: {
+                    v1?: [number, number, number];
+                    v2?: [number, number, number];
+                    v3?: [number, number, number];
+                };
+                contextProviderName: "qe-pwx";
+            } | {
+                POSCAR: string;
+                POSCAR_WITH_CONSTRAINTS: string;
+                contextProviderName: "vasp";
+            } | {
+                FIRST_IMAGE: string;
+                LAST_IMAGE: string;
+                INTERMEDIATE_IMAGES: string[];
+                contextProviderName: "vasp-neb";
+            };
+            extraData: {
+                materialHash: string;
+            };
+            isEdited: boolean;
+        } | {
+            name: "cutoffs";
+            data: {
+                wavefunction?: number;
+                density?: number;
+            };
+            isEdited: boolean;
+            extraData: {};
+        } | {
+            name: "kgrid" | "qgrid" | "igrid";
+            data: {
+                dimensions: [number, number, number] | [string, string, string];
+                shifts?: [number, number, number];
+                reciprocalVectorRatios?: [number, number, number];
+                gridMetricType: "KPPRA" | "spacing";
+                gridMetricValue: number;
+                preferGridMetric?: boolean;
+            };
+            extraData: {
+                materialHash: string;
+            };
+            isEdited: boolean;
+        } | {
+            name: "qpath" | "ipath" | "kpath" | "explicitKPath" | "explicitKPath2PIBA";
+            data: [{
+                point: string;
+                steps: number;
+            }, ...{
+                point: string;
+                steps: number;
+            }[]];
+            extraData: {
+                materialHash: string;
+            };
+            isEdited: boolean;
+        } | {
+            name: "hubbard_j";
+            data: [{
+                paramType?: "U" | "J" | "B" | "E2" | "E3";
+                atomicSpecies?: string;
+                atomicOrbital?: string;
+                value?: number;
+            }, ...{
+                paramType?: "U" | "J" | "B" | "E2" | "E3";
+                atomicSpecies?: string;
+                atomicOrbital?: string;
+                value?: number;
+            }[]];
+            isEdited: boolean;
+            extraData: {};
+        } | {
+            name: "hubbard_u";
+            data: {
+                atomicSpecies?: string;
+                atomicOrbital?: string;
+                hubbardUValue?: number;
+            }[];
+            extraData: {
+                materialHash: string;
+            };
+            isEdited: boolean;
+        } | {
+            name: "hubbard_v";
+            data: [{
+                atomicSpecies?: string;
+                siteIndex?: number;
+                atomicOrbital?: string;
+                atomicSpecies2?: string;
+                siteIndex2?: number;
+                atomicOrbital2?: string;
+                hubbardVValue?: number;
+            }, ...{
+                atomicSpecies?: string;
+                siteIndex?: number;
+                atomicOrbital?: string;
+                atomicSpecies2?: string;
+                siteIndex2?: number;
+                atomicOrbital2?: string;
+                hubbardVValue?: number;
+            }[]];
+            isEdited: boolean;
+            extraData: {};
+        } | {
+            name: "hubbard_legacy";
+            data: [{
+                atomicSpecies?: string;
+                atomicSpeciesIndex?: number;
+                hubbardUValue?: number;
+            }, ...{
+                atomicSpecies?: string;
+                atomicSpeciesIndex?: number;
+                hubbardUValue?: number;
+            }[]];
+            isEdited: boolean;
+            extraData: {};
+        } | {
+            name: "neb";
+            data: {
+                nImages?: number;
+            };
+            isEdited: boolean;
+            extraData: {};
+        } | {
+            name: "boundaryConditions";
+            data: {
+                type?: "pbc" | "bc1" | "bc2" | "bc3";
+                offset?: number;
+                electricField?: number;
+                targetFermiEnergy?: number;
+            };
+            extraData: {
+                materialHash: string;
+            };
+            isEdited: boolean;
+        } | {
+            name: "mlSettings";
+            data: {
+                target_column_name?: string;
+                problem_category?: "regression" | "classification" | "clustering";
+            };
+            isEdited: boolean;
+            extraData: {};
+        } | {
+            name: "mlTrainTestSplit";
+            data: {
+                fraction_held_as_test_set?: number;
+            };
+            isEdited: boolean;
+            extraData: {};
+        } | {
+            name: "dynamics";
+            data: {
+                numberOfSteps?: number;
+                timeStep?: number;
+                electronMass?: number;
+                temperature?: number;
+            };
+            isEdited: boolean;
+            extraData: {};
+        } | {
+            name: "collinearMagnetization";
+            data: {
+                startingMagnetization: {
+                    atomicSpecies: string;
+                    value: number;
+                    index: number;
+                }[];
+                isTotalMagnetization: boolean;
+                totalMagnetization: number;
+            };
+            extraData: {
+                materialHash: string;
+            };
+            isEdited: boolean;
+        } | {
+            name: "nonCollinearMagnetization";
+            data: {
+                isExistingChargeDensity?: boolean;
+                isStartingMagnetization?: boolean;
+                startingMagnetization?: {
+                    index?: number;
+                    atomicSpecies?: string;
+                    value?: number;
+                }[];
+                isArbitrarySpinAngle?: boolean;
+                isArbitrarySpinDirection?: boolean;
+                lforcet?: boolean;
+                spinAngles?: {
+                    index?: number;
+                    atomicSpecies?: string;
+                    angle1?: number;
+                    angle2?: number;
+                }[];
+                isConstrainedMagnetization?: boolean;
+                constrainedMagnetization?: {
+                    constrainType?: "none" | "total" | "atomic" | "total direction" | "atomic direction";
+                    lambda?: number;
+                };
+                isFixedMagnetization?: boolean;
+                fixedMagnetization?: {
+                    x?: number;
+                    y?: number;
+                    z?: number;
+                };
+            };
+            extraData: {
+                materialHash: string;
+            };
+            isEdited: boolean;
+        })[];
+    } | {
+        _id?: string;
+        slug?: string;
+        systemName?: string;
+        schemaVersion?: string;
+        name: string;
+        isDefault?: boolean;
+        preProcessors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        postProcessors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        monitors: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        results: {
+            name: string;
+            [k: string]: unknown;
+        }[];
+        tags?: string[];
+        status?: "idle" | "active" | "warning" | "error" | "finished";
+        statusTrack?: {
+            trackedAt: number;
+            status: string;
+            repetition?: number;
+        }[];
+        isDraft?: boolean;
+        type: "assignment";
+        head?: boolean;
+        flowchartId: string;
+        next?: string;
+        enableRender?: boolean;
+        scope?: string;
+        input?: {
+            scope: string;
+            name: string;
+        }[];
+        operand: string;
+        value: string | boolean | number;
+    } | undefined;
+    findUnitKeyById(id: string): string;
+    private findUnitWithTag;
+    get hasConvergence(): boolean;
+    get convergenceParam(): string | undefined;
+    get convergenceResult(): string | undefined;
+    convergenceSeries(scopeTrack: JobSchema["scopeTrack"]): {
+        x: number;
+        param: any;
+        y: any;
+    }[];
+    updateMethodData(materials: Material[], metaProperties: MetaPropertyHolder[]): void;
+    addConvergence({ parameter, parameterInitial, parameterIncrement, result, resultInitial, condition, operator, tolerance, maxOccurrences, externalContext, }: ConvergenceConfig): void;
+}
+export default Subworkflow;