@mat3ra/esse 2025.11.25-0 → 2025.11.26-0

package/dist/js/types.d.ts

@@ -2889,13 +2889,388 @@ export declare enum Name {
     VASPNEBInputDataManager = "VASPNEBInputDataManager",
     NWChemInputDataManager = "NWChemInputDataManager"
 }
-/** Schema dist/js/schema/context_providers_directory/boundary_conditions_provider.json */
+/** Schema dist/js/schema/context_providers_directory/boundary_conditions_data_provider.json */
 export interface BoundaryConditionsProviderSchema {
-    type?: string;
+    /**
+     * If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab.
+     */
+    type?: "pbc" | "bc1" | "bc2" | "bc3";
     offset?: number;
     electricField?: number;
     targetFermiEnergy?: number;
 }
+/** Schema dist/js/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json */
+/**
+ * Schema for NWChemTotalEnergyContextProvider that generates context data for NWChem total energy input.
+ */
+export interface NWChemTotalEnergyContextProviderSchema {
+    /**
+     * Total charge of the system.
+     */
+    CHARGE: number;
+    /**
+     * Spin multiplicity of the system.
+     */
+    MULT: number;
+    /**
+     * Basis set label used in the calculation (e.g., '6-31G').
+     */
+    BASIS: string;
+    /**
+     * Number of atoms in the system.
+     */
+    NAT: number;
+    /**
+     * Number of unique atomic species in the system.
+     */
+    NTYP: number;
+    /**
+     * Formatted text block with atomic positions including constraints.
+     */
+    ATOMIC_POSITIONS: string;
+    /**
+     * Formatted text block with atomic positions without constraints.
+     */
+    ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS: string;
+    /**
+     * Formatted text block for atomic species, including element symbols and masses.
+     */
+    ATOMIC_SPECIES: string;
+    /**
+     * Exchange-correlation functional identifier (e.g., 'B3LYP').
+     */
+    FUNCTIONAL: string;
+    /**
+     * Whether atomic positions are expressed in cartesian coordinates.
+     */
+    CARTESIAN: boolean;
+}
+/** Schema dist/js/schema/context_providers_directory/by_application/qe_neb_context_provider.json */
+/**
+ * Schema for QENEBContextProvider that generates context data for Quantum ESPRESSO pw.x NEB input. Extends the pw.x context with image-specific atomic positions.
+ */
+export interface QENEBContextProviderSchema {
+    IBRAV: number;
+    RESTART_MODE: "from_scratch" | "restart";
+    ATOMIC_SPECIES: {
+        /**
+         * label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)
+         */
+        X?: string;
+        /**
+         * mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)
+         */
+        Mass_X?: number;
+        /**
+         * PseudoPot_X
+         */
+        PseudoPot_X?: string;
+    }[];
+    ATOMIC_SPECIES_WITH_LABELS: {
+        /**
+         * label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)
+         */
+        X?: string;
+        /**
+         * mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)
+         */
+        Mass_X?: number;
+        /**
+         * PseudoPot_X
+         */
+        PseudoPot_X?: string;
+    }[];
+    /**
+     * number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)
+     */
+    NAT: number;
+    /**
+     * number of types of atoms in the unit cell
+     */
+    NTYP: number;
+    /**
+     * Number of different atomic species including labels
+     */
+    NTYP_WITH_LABELS: number;
+    ATOMIC_POSITIONS?: {
+        /**
+         * label of the atom as specified in ATOMIC_SPECIES
+         */
+        X?: string;
+        /**
+         * atomic positions
+         */
+        x: number;
+        /**
+         * atomic positions
+         */
+        y: number;
+        /**
+         * atomic positions
+         */
+        z: number;
+        "if_pos(1)"?: number;
+        "if_pos(2)"?: number;
+        "if_pos(3)"?: number;
+    }[];
+    /**
+     * Formatted text block for ATOMIC_POSITIONS card WITHOUT constraints. Format: 'X x y z' per line
+     */
+    ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS?: string;
+    CELL_PARAMETERS: {
+        /**
+         * @minItems 3
+         * @maxItems 3
+         */
+        v1?: [number, number, number];
+        /**
+         * @minItems 3
+         * @maxItems 3
+         */
+        v2?: [number, number, number];
+        /**
+         * @minItems 3
+         * @maxItems 3
+         */
+        v3?: [number, number, number];
+    };
+    /**
+     * Atomic positions block (ATOMIC_POSITIONS) for the first NEB image.
+     */
+    FIRST_IMAGE: string;
+    /**
+     * Atomic positions block (ATOMIC_POSITIONS) for the last NEB image.
+     */
+    LAST_IMAGE: string;
+    /**
+     * Atomic positions blocks (ATOMIC_POSITIONS) for all intermediate NEB images.
+     */
+    INTERMEDIATE_IMAGES: string[];
+}
+/** Schema dist/js/schema/context_providers_directory/by_application/qe_pwx_base_context_provider.json */
+/**
+ * Base schema with shared Quantum ESPRESSO pw.x context provider properties.
+ */
+export interface QEPwxBaseContextProviderSchema {
+    IBRAV?: number;
+    RESTART_MODE?: "from_scratch" | "restart";
+    ATOMIC_SPECIES?: {
+        /**
+         * label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)
+         */
+        X?: string;
+        /**
+         * mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)
+         */
+        Mass_X?: number;
+        /**
+         * PseudoPot_X
+         */
+        PseudoPot_X?: string;
+    }[];
+    ATOMIC_SPECIES_WITH_LABELS?: {
+        /**
+         * label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)
+         */
+        X?: string;
+        /**
+         * mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)
+         */
+        Mass_X?: number;
+        /**
+         * PseudoPot_X
+         */
+        PseudoPot_X?: string;
+    }[];
+    /**
+     * number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)
+     */
+    NAT?: number;
+    /**
+     * number of types of atoms in the unit cell
+     */
+    NTYP?: number;
+    /**
+     * Number of different atomic species including labels
+     */
+    NTYP_WITH_LABELS?: number;
+    ATOMIC_POSITIONS?: {
+        /**
+         * label of the atom as specified in ATOMIC_SPECIES
+         */
+        X?: string;
+        /**
+         * atomic positions
+         */
+        x: number;
+        /**
+         * atomic positions
+         */
+        y: number;
+        /**
+         * atomic positions
+         */
+        z: number;
+        "if_pos(1)"?: number;
+        "if_pos(2)"?: number;
+        "if_pos(3)"?: number;
+    }[];
+    /**
+     * Formatted text block for ATOMIC_POSITIONS card WITHOUT constraints. Format: 'X x y z' per line
+     */
+    ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS?: string;
+    CELL_PARAMETERS?: {
+        /**
+         * @minItems 3
+         * @maxItems 3
+         */
+        v1?: [number, number, number];
+        /**
+         * @minItems 3
+         * @maxItems 3
+         */
+        v2?: [number, number, number];
+        /**
+         * @minItems 3
+         * @maxItems 3
+         */
+        v3?: [number, number, number];
+    };
+}
+/** Schema dist/js/schema/context_providers_directory/by_application/qe_pwx_context_provider.json */
+/**
+ * Schema for QEPWXContextProvider that generates context data for Quantum ESPRESSO pw.x input files. Contains computed context properties and string-formatted versions of pw.x input sections.
+ */
+export interface QEPwxContextProviderSchema {
+    IBRAV: number;
+    RESTART_MODE: "from_scratch" | "restart";
+    ATOMIC_SPECIES: {
+        /**
+         * label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)
+         */
+        X?: string;
+        /**
+         * mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)
+         */
+        Mass_X?: number;
+        /**
+         * PseudoPot_X
+         */
+        PseudoPot_X?: string;
+    }[];
+    ATOMIC_SPECIES_WITH_LABELS: {
+        /**
+         * label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)
+         */
+        X?: string;
+        /**
+         * mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)
+         */
+        Mass_X?: number;
+        /**
+         * PseudoPot_X
+         */
+        PseudoPot_X?: string;
+    }[];
+    /**
+     * number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)
+     */
+    NAT: number;
+    /**
+     * number of types of atoms in the unit cell
+     */
+    NTYP: number;
+    /**
+     * Number of different atomic species including labels
+     */
+    NTYP_WITH_LABELS: number;
+    ATOMIC_POSITIONS: {
+        /**
+         * label of the atom as specified in ATOMIC_SPECIES
+         */
+        X?: string;
+        /**
+         * atomic positions
+         */
+        x: number;
+        /**
+         * atomic positions
+         */
+        y: number;
+        /**
+         * atomic positions
+         */
+        z: number;
+        "if_pos(1)"?: number;
+        "if_pos(2)"?: number;
+        "if_pos(3)"?: number;
+    }[];
+    /**
+     * Formatted text block for ATOMIC_POSITIONS card WITHOUT constraints. Format: 'X x y z' per line
+     */
+    ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS: string;
+    CELL_PARAMETERS: {
+        /**
+         * @minItems 3
+         * @maxItems 3
+         */
+        v1?: [number, number, number];
+        /**
+         * @minItems 3
+         * @maxItems 3
+         */
+        v2?: [number, number, number];
+        /**
+         * @minItems 3
+         * @maxItems 3
+         */
+        v3?: [number, number, number];
+    };
+}
+/** Schema dist/js/schema/context_providers_directory/by_application/vasp_context_provider.json */
+/**
+ * Schema for VASPContextProvider that generates context data for VASP POSCAR input files.
+ */
+export interface VASPContextProviderSchema {
+    /**
+     * POSCAR content for VASP including lattice, atom types, positions and constraints.
+     */
+    POSCAR: string;
+    /**
+     * POSCAR content for VASP including lattice, atom types, positions and constraints. May differ in how constraints are represented.
+     */
+    POSCAR_WITH_CONSTRAINTS: string;
+}
+/** Schema dist/js/schema/context_providers_directory/by_application/vasp_neb_context_provider.json */
+/**
+ * Schema for VASPNEBContextProvider that generates context data for VASP NEB (nudged elastic band) runs.
+ */
+export interface VASPNEBContextProviderSchema {
+    /**
+     * POSCAR content with constraints for the first NEB image.
+     */
+    FIRST_IMAGE: string;
+    /**
+     * POSCAR content with constraints for the last NEB image.
+     */
+    LAST_IMAGE: string;
+    /**
+     * POSCAR contents with constraints for all intermediate NEB images.
+     */
+    INTERMEDIATE_IMAGES: string[];
+}
+/** Schema dist/js/schema/context_providers_directory/collinear_magnetization_context_provider.json */
+/**
+ * Set starting magnetization, can have values in the range [-1, +1].
+ */
+export interface CollinearMagnetizationProviderSchema {
+    startingMagnetization?: {
+        atomicSpecies?: string;
+        value?: number;
+    }[];
+    isTotalMagnetization?: boolean;
+    totalMagnetization?: number;
+}
 /** Schema dist/js/schema/context_providers_directory/enum.json */
 export interface ContextProvidersDirectoryEnum {
     [k: string]: unknown;
@@ -2931,6 +3306,190 @@ export declare enum ContextProviderNameEnum {
     VASPNEBInputDataManager = "VASPNEBInputDataManager",
     NWChemInputDataManager = "NWChemInputDataManager"
 }
+/** Schema dist/js/schema/context_providers_directory/hubbard_j_context_provider.json */
+/**
+ * Hubbard parameters for DFT+U+J calculation.
+ *
+ * @minItems 1
+ */
+export type HubbardJProviderSchema = [
+    {
+        paramType?: "U" | "J" | "B" | "E2" | "E3";
+        atomicSpecies?: string;
+        atomicOrbital?: string;
+        value?: number;
+    },
+    ...{
+        paramType?: "U" | "J" | "B" | "E2" | "E3";
+        atomicSpecies?: string;
+        atomicOrbital?: string;
+        value?: number;
+    }[]
+];
+/** Schema dist/js/schema/context_providers_directory/hubbard_legacy_context_provider.json */
+/**
+ * Hubbard parameters for DFT+U calculation.
+ *
+ * @minItems 1
+ */
+export type HubbardLegacyProviderSchema = [
+    {
+        atomicSpecies?: string;
+        atomicSpeciesIndex?: number;
+        hubbardUValue?: number;
+    },
+    ...{
+        atomicSpecies?: string;
+        atomicSpeciesIndex?: number;
+        hubbardUValue?: number;
+    }[]
+];
+/** Schema dist/js/schema/context_providers_directory/hubbard_u_context_provider.json */
+/**
+ * Hubbard U parameters for DFT+U or DFT+U+V calculation.
+ */
+export type HubbardUProviderSchema = {
+    atomicSpecies?: string;
+    atomicOrbital?: string;
+    hubbardUValue?: number;
+}[];
+/** Schema dist/js/schema/context_providers_directory/hubbard_v_context_provider.json */
+/**
+ * Hubbard V parameters for DFT+U+V calculation.
+ *
+ * @minItems 1
+ */
+export type HubbardVProviderSchema = [
+    {
+        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;
+    }[]
+];
+/** Schema dist/js/schema/context_providers_directory/ion_dynamics_context_provider.json */
+/**
+ * Important parameters for molecular dynamics calculation
+ */
+export interface IonDynamicsProviderSchema {
+    numberOfSteps?: number;
+    timeStep?: number;
+    electronMass?: number;
+    temperature?: number;
+}
+/** Schema dist/js/schema/context_providers_directory/ml_settings_context_provider.json */
+/**
+ * Settings important to machine learning runs.
+ */
+export interface MLSettingsProviderSchema {
+    target_column_name?: string;
+    problem_category?: "regression" | "classification" | "clustering";
+}
+/** Schema dist/js/schema/context_providers_directory/ml_train_test_split_context_provider.json */
+/**
+ * Fraction held as the test set. For example, a value of 0.2 corresponds to an 80/20 train/test split.
+ */
+export interface MLTrainTestSplitProviderSchema {
+    fraction_held_as_test_set?: number;
+}
+/** Schema dist/js/schema/context_providers_directory/neb_data_provider.json */
+/**
+ * Number of intermediate NEB images.
+ */
+export interface NEBProviderSchema {
+    nImages?: number;
+}
+/** Schema dist/js/schema/context_providers_directory/non_collinear_magnetization_context_provider.json */
+/**
+ * Non-collinear magnetization parameters including starting magnetization, spin angles, and constraints.
+ */
+export interface NonCollinearMagnetizationProviderSchema {
+    isExistingChargeDensity?: boolean;
+    isStartingMagnetization?: boolean;
+    startingMagnetization?: {
+        index?: number;
+        atomicSpecies?: string;
+        value?: number;
+    }[];
+    isArbitrarySpinAngle?: 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;
+    };
+}
+/** Schema dist/js/schema/context_providers_directory/planewave_cutoffs_context_provider.json */
+/**
+ * Planewave cutoff parameters for electronic wavefunctions and density. Units are specific to simulation engine.
+ */
+export interface PlanewaveCutoffsProviderSchema {
+    wavefunction?: number;
+    density?: number;
+}
+/** Schema dist/js/schema/context_providers_directory/points_grid_data_provider.json */
+/**
+ * 3D grid with shifts for k-point or q-point sampling.
+ */
+export interface PointsGridProviderSchema {
+    /**
+     * @minItems 3
+     * @maxItems 3
+     */
+    dimensions?: [number, number, number];
+    /**
+     * @minItems 3
+     * @maxItems 3
+     */
+    shifts?: [number, number, number];
+    /**
+     * @minItems 3
+     * @maxItems 3
+     */
+    reciprocalVectorRatios?: [number, number, number];
+    gridMetricType?: "KPPRA" | "spacing";
+    gridMetricValue?: number;
+    preferGridMetric?: boolean;
+}
+/** Schema dist/js/schema/context_providers_directory/points_path_data_provider.json */
+/**
+ * Path in reciprocal space for band structure calculations.
+ *
+ * @minItems 1
+ */
+export type PointsPathProviderSchema = [
+    {
+        point?: string;
+        steps?: number;
+    },
+    ...{
+        point?: string;
+        steps?: number;
+    }[]
+];
 /** Schema dist/js/schema/core/abstract/2d_data.json */
 export interface DimensionDataSchema {
     /**

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2025.11.25-0",
+    "version": "2025.11.26-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",

package/schema/context_providers_directory/boundary_conditions_provider.json

@@ -1,16 +1,14 @@
 {
-    "$id": "context-providers-directory/boundary-conditions-provider",
+    "$id": "context-providers-directory/boundary-conditions-data-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Boundary Conditions Provider Schema",
     "type": "object",
     "properties": {
         "type": {
-            "type": "string",
-            "title": "Type"
+            "$ref": "../properties_directory/structural/basis/boundary_conditions.json#/properties/type"
         },
         "offset": {
-            "type": "number",
-            "title": "Offset (A)"
+            "$ref": "../properties_directory/structural/basis/boundary_conditions.json#/properties/offset"
         },
         "electricField": {
             "type": "number",

package/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json

@@ -0,0 +1,63 @@
+{
+    "$id": "context-providers-directory/by-application/nwchem-total-energy-context-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "NWChem Total Energy Context Provider Schema",
+    "description": "Schema for NWChemTotalEnergyContextProvider that generates context data for NWChem total energy input.",
+    "type": "object",
+    "properties": {
+        "CHARGE": {
+            "type": "integer",
+            "description": "Total charge of the system."
+        },
+        "MULT": {
+            "type": "integer",
+            "description": "Spin multiplicity of the system."
+        },
+        "BASIS": {
+            "type": "string",
+            "description": "Basis set label used in the calculation (e.g., '6-31G')."
+        },
+        "NAT": {
+            "type": "integer",
+            "description": "Number of atoms in the system."
+        },
+        "NTYP": {
+            "type": "integer",
+            "description": "Number of unique atomic species in the system."
+        },
+        "ATOMIC_POSITIONS": {
+            "type": "string",
+            "description": "Formatted text block with atomic positions including constraints."
+        },
+        "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS": {
+            "type": "string",
+            "description": "Formatted text block with atomic positions without constraints."
+        },
+        "ATOMIC_SPECIES": {
+            "type": "string",
+            "description": "Formatted text block for atomic species, including element symbols and masses."
+        },
+        "FUNCTIONAL": {
+            "type": "string",
+            "description": "Exchange-correlation functional identifier (e.g., 'B3LYP')."
+        },
+        "CARTESIAN": {
+            "type": "boolean",
+            "description": "Whether atomic positions are expressed in cartesian coordinates."
+        }
+    },
+    "required": [
+        "CHARGE",
+        "MULT",
+        "BASIS",
+        "NAT",
+        "NTYP",
+        "ATOMIC_POSITIONS",
+        "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS",
+        "ATOMIC_SPECIES",
+        "FUNCTIONAL",
+        "CARTESIAN"
+    ]
+}
+
+