@mat3ra/esse 2025.4.11-0 → 2025.4.17-0

package/dist/js/types.d.ts

@@ -56,7 +56,23 @@ export interface NISTJARVISDbEntrySchema {
          * @minItems 3
          * @maxItems 3
          */
-        lattice_mat?: [[number, number, number], [number, number, number], [number, number, number]];
+        lattice_mat?: [
+            [
+                number,
+                number,
+                number
+            ],
+            [
+                number,
+                number,
+                number
+            ],
+            [
+                number,
+                number,
+                number
+            ]
+        ];
         /**
          * Atomic coordinates for each atom in the unit cell
          *
@@ -140,19 +156,7 @@ export interface AtomicSpeciesSchema {
     }[];
 }
 /** Schema dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell.json */
-export type CellSchema = CellSchema1 & CellSchema2;
-export type CellSchema2 = {
-    /**
-     * CASE ( calculation == 'vc-relax' )
-     */
-    cell_dynamics?: "none" | "sd" | "damp-pr" | "damp-w" | "bfgs";
-} | {
-    /**
-     * CASE ( calculation == 'vc-md' )
-     */
-    cell_dynamics?: "none" | "pr" | "w";
-};
-export interface CellSchema1 {
+export type CellSchema = {
     /**
      * Target pressure [KBar] in a variable-cell md or relaxation run.
      */
@@ -173,7 +177,17 @@ export interface CellSchema1 {
      * Select which of the cell parameters should be moved
      */
     cell_dofree?: "all" | "ibrav" | "a" | "b" | "c" | "fixa" | "fixb" | "fixc" | "x" | "y" | "xy" | "xz" | "xyz" | "shape" | "volume" | "2Dxy" | "2Dshape" | "epitaxial_ab" | "epitaxial_ac" | "epitaxial_bc";
-}
+} & ({
+    /**
+     * CASE ( calculation == 'vc-relax' )
+     */
+    cell_dynamics?: "none" | "sd" | "damp-pr" | "damp-w" | "bfgs";
+} | {
+    /**
+     * CASE ( calculation == 'vc-md' )
+     */
+    cell_dynamics?: "none" | "pr" | "w";
+});
 /** Schema dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell_parameters.json */
 export interface CellParametersSchema {
     /**
@@ -536,29 +550,7 @@ export interface HubbardSchema {
     })[];
 }
 /** Schema dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/ions.json */
-export type IonsSchema = IonsSchema1 & IonsSchema2;
-export type IonsSchema2 = {
-    /**
-     * CASE: calculation == 'relax'
-     */
-    ion_dynamics?: "bfgs" | "damp" | "fire";
-} | {
-    /**
-     * CASE: calculation == 'md'
-     */
-    ion_dynamics?: "verlet" | "langevin" | "langevin-smc";
-} | {
-    /**
-     * CASE: calculation == 'vc-relax'
-     */
-    ion_dynamics?: "bfgs" | "damp";
-} | {
-    /**
-     * CASE: calculation == 'vc-md'
-     */
-    ion_dynamics?: "beeman";
-};
-export interface IonsSchema1 {
+export type IonsSchema = {
     ion_positions?: "default" | "from_input";
     ion_velocities?: "default" | "from_input";
     /**
@@ -637,7 +629,27 @@ export interface IonsSchema1 {
      * Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt
      */
     fire_dtmax?: number;
-}
+} & ({
+    /**
+     * CASE: calculation == 'relax'
+     */
+    ion_dynamics?: "bfgs" | "damp" | "fire";
+} | {
+    /**
+     * CASE: calculation == 'md'
+     */
+    ion_dynamics?: "verlet" | "langevin" | "langevin-smc";
+} | {
+    /**
+     * CASE: calculation == 'vc-relax'
+     */
+    ion_dynamics?: "bfgs" | "damp";
+} | {
+    /**
+     * CASE: calculation == 'vc-md'
+     */
+    ion_dynamics?: "beeman";
+});
 /** Schema dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/k_points.json */
 export interface KPointsSchema {
     card_option?: "tpiba" | "automatic" | "crystal" | "gamma" | "tpiba_b" | "crystal_b" | "tpiba_c" | "crystal_c";
@@ -678,8 +690,7 @@ export interface KPointsSchema {
     } | null;
 }
 /** Schema dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/system.json */
-export type SystemSchema = SystemSchema1 & SystemSchema2;
-export type SystemSchema1 = {
+export type SystemSchema = ({
     /**
      * @minItems 6
      * @maxItems 6
@@ -692,8 +703,7 @@ export type SystemSchema1 = {
     cosAB?: number;
     cosAC?: number;
     cosBC?: number;
-};
-export interface SystemSchema2 {
+}) & {
     ibrav: number;
     /**
      * number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)
@@ -1057,7 +1067,7 @@ export interface SystemSchema2 {
      * Number of activated external ionic force fields.
      */
     nextffield?: number;
-}
+};
 /** Schema dist/js/schema/3pse/file/applications/espresso/7.2/pw.x.json */
 export interface PwxMainSchema {
     "&CONTROL"?: {
@@ -1605,7 +1615,23 @@ export interface DimensionalGridSchema {
  * @minItems 3
  * @maxItems 3
  */
-export type DimensionalTensorSchema = [[number, number, number], [number, number, number], [number, number, number]];
+export type DimensionalTensorSchema = [
+    [
+        number,
+        number,
+        number
+    ],
+    [
+        number,
+        number,
+        number
+    ],
+    [
+        number,
+        number,
+        number
+    ]
+];
 /** Schema dist/js/schema/core/abstract/3d_vector_basis.json */
 export interface DimensionalVectorBasis {
     /**
@@ -2619,7 +2645,7 @@ export interface BandGapSchema {
     eigenvalueValence?: number;
     spin?: number;
     type: "direct" | "indirect";
-    units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom";
+    units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
     value: number;
 }
 /** Schema dist/js/schema/core/reusable/categories.json */
@@ -2720,7 +2746,19 @@ export interface DielectricTensor {
 /** Schema dist/js/schema/core/reusable/energy.json */
 export interface EnergySchema {
     name: string;
-    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom") | "eV/A^2";
+    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
+    value: number;
+}
+/** Schema dist/js/schema/core/reusable/energy_accuracy_levels.json */
+export interface ReusableSchemaForEnergyValueWithUnitCorrespondingToASpecificAccuracyLevelEGUsedForSuggestedWavefunctionAndChargeDensityCutoffs {
+    /**
+     * Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
+     */
+    unit: "Ry";
+    /**
+     * Accuracy level determines suggested scalar value.
+     */
+    accuracy_level: "standard" | "low" | "high";
     value: number;
 }
 /** Schema dist/js/schema/core/reusable/file_metadata.json */
@@ -2779,6 +2817,14 @@ export interface ObjectStorageContainerData {
      */
     TIMESTAMP?: string;
 }
+/** Schema dist/js/schema/core/reusable/scalar_with_accuracy_levels.json */
+export interface ReusableSchemaForScalarValuesWithAccuracyLevels {
+    /**
+     * Accuracy level determines suggested scalar value.
+     */
+    accuracy_level: "standard" | "low" | "high";
+    value: number;
+}
 /** Schema dist/js/schema/definitions/constants.json */
 /**
  * Fundamental physical constants, 2022 NIST CODATA (https://doi.org/10.48550/arXiv.2409.03787)
@@ -2835,7 +2881,7 @@ export interface ElementSchema {
         value: number;
     } | {
         name?: "ionization_potential";
-        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom";
+        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
         value: number;
     })[];
 }
@@ -6145,7 +6191,7 @@ export interface MaterialSchema {
              * lattice parameter for fractional coordinates
              */
             alat?: number;
-            units?: "km" | "m" | "cm" | "mm" | "um" | "nm" | "angstrom" | "a.u." | "bohr" | "pm";
+            units?: "angstrom" | "bohr";
             /**
              * @minItems 3
              * @maxItems 3
@@ -11790,6 +11836,39 @@ export interface PseudopotentialFile {
          * name of the data category
          */
         name?: "pseudopotential";
+        /**
+         * Suggested cutoff values for wave function and charge density.
+         */
+        cutoffs?: {
+            /**
+             * Energy cutoff values for wavefunction plane wave expansion.
+             */
+            wavefunction?: {
+                /**
+                 * Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
+                 */
+                unit: "Ry";
+                /**
+                 * Accuracy level determines suggested scalar value.
+                 */
+                accuracy_level: "standard" | "low" | "high";
+                value: number;
+            }[];
+            /**
+             * Energy cutoff values for charge density plane wave expansion.
+             */
+            density?: {
+                /**
+                 * Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
+                 */
+                unit: "Ry";
+                /**
+                 * Accuracy level determines suggested scalar value.
+                 */
+                accuracy_level: "standard" | "low" | "high";
+                value: number;
+            }[];
+        };
     };
     /**
      * TODO: remove in the future
@@ -11861,6 +11940,39 @@ export interface FileDataItem {
      * name of the data category
      */
     name?: "pseudopotential";
+    /**
+     * Suggested cutoff values for wave function and charge density.
+     */
+    cutoffs?: {
+        /**
+         * Energy cutoff values for wavefunction plane wave expansion.
+         */
+        wavefunction?: {
+            /**
+             * Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
+             */
+            unit: "Ry";
+            /**
+             * Accuracy level determines suggested scalar value.
+             */
+            accuracy_level: "standard" | "low" | "high";
+            value: number;
+        }[];
+        /**
+         * Energy cutoff values for charge density plane wave expansion.
+         */
+        density?: {
+            /**
+             * Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
+             */
+            unit: "Ry";
+            /**
+             * Accuracy level determines suggested scalar value.
+             */
+            accuracy_level: "standard" | "low" | "high";
+            value: number;
+        }[];
+    };
 }
 /** Schema dist/js/schema/methods_directory/physical/psp.json */
 /**
@@ -12000,6 +12112,39 @@ export interface UnitMethodPseudopotential {
              * name of the data category
              */
             name?: "pseudopotential";
+            /**
+             * Suggested cutoff values for wave function and charge density.
+             */
+            cutoffs?: {
+                /**
+                 * Energy cutoff values for wavefunction plane wave expansion.
+                 */
+                wavefunction?: {
+                    /**
+                     * Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
+                     */
+                    unit: "Ry";
+                    /**
+                     * Accuracy level determines suggested scalar value.
+                     */
+                    accuracy_level: "standard" | "low" | "high";
+                    value: number;
+                }[];
+                /**
+                 * Energy cutoff values for charge density plane wave expansion.
+                 */
+                density?: {
+                    /**
+                     * Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
+                     */
+                    unit: "Ry";
+                    /**
+                     * Accuracy level determines suggested scalar value.
+                     */
+                    accuracy_level: "standard" | "low" | "high";
+                    value: number;
+                }[];
+            };
         };
         /**
          * TODO: remove in the future
@@ -12628,8 +12773,13 @@ export interface SpinPolarizationMixin {
     [k: string]: unknown;
 }
 /** Schema dist/js/schema/model/model_parameters.json */
-export type ModelParameters = ModelParameters1 & ModelParameters2;
-export type ModelParameters2 = {
+export type ModelParameters = {
+    hubbardType?: "u";
+    spinPolarization?: "collinear" | "non-collinear";
+    spinOrbitCoupling?: boolean;
+    dispersionCorrection?: "dft-d2" | "dft-d3" | "xdm" | "ts";
+    [k: string]: unknown;
+} & ({
     functional?: "pz";
     [k: string]: unknown;
 } | {
@@ -12642,14 +12792,7 @@ export type ModelParameters2 = {
     functional?: "hse06" | "b3lyp";
 } | {
     functional?: "b2plyp";
-};
-export interface ModelParameters1 {
-    hubbardType?: "u";
-    spinPolarization?: "collinear" | "non-collinear";
-    spinOrbitCoupling?: boolean;
-    dispersionCorrection?: "dft-d2" | "dft-d3" | "xdm" | "ts";
-    [k: string]: unknown;
-}
+});
 /** Schema dist/js/schema/model/model_without_method.json */
 export interface ModelWithoutMethodSchemaBase {
     /**
@@ -14848,18 +14991,7 @@ export interface ModelLocalDensityApproximation {
     tags?: string[];
 }
 /** Schema dist/js/schema/models_directory/legacy/dft.json */
-export type LegacyModelDensityFunctionalTheory = LegacyModelDensityFunctionalTheory1 & LegacyModelDensityFunctionalTheory2;
-export type LegacyModelDensityFunctionalTheory2 = {
-    subtype?: "lda";
-    functional?: "pz" | "pw" | "vwn" | "other";
-} | {
-    subtype?: "gga";
-    functional?: "pbe" | "pbesol" | "pw91" | "other";
-} | {
-    subtype?: "hybrid";
-    functional?: "b3lyp" | "hse06";
-};
-export interface LegacyModelDensityFunctionalTheory1 {
+export type LegacyModelDensityFunctionalTheory = {
     /**
      * general type of the model, eg. `dft`
      */
@@ -14887,9 +15019,18 @@ export interface LegacyModelDensityFunctionalTheory1 {
         data?: {};
     };
     [k: string]: unknown;
-}
+} & ({
+    subtype?: "lda";
+    functional?: "pz" | "pw" | "vwn" | "other";
+} | {
+    subtype?: "gga";
+    functional?: "pbe" | "pbesol" | "pw91" | "other";
+} | {
+    subtype?: "hybrid";
+    functional?: "b3lyp" | "hse06";
+});
 /**
- * This interface was referenced by `LegacyModelDensityFunctionalTheory1`'s JSON-Schema
+ * This interface was referenced by `undefined`'s JSON-Schema
  * via the `definition` "lda".
  */
 export interface Lda {
@@ -14897,7 +15038,7 @@ export interface Lda {
     functional?: "pz" | "pw" | "vwn" | "other";
 }
 /**
- * This interface was referenced by `LegacyModelDensityFunctionalTheory1`'s JSON-Schema
+ * This interface was referenced by `undefined`'s JSON-Schema
  * via the `definition` "gga".
  */
 export interface Gga {
@@ -14905,7 +15046,7 @@ export interface Gga {
     functional?: "pbe" | "pbesol" | "pw91" | "other";
 }
 /**
- * This interface was referenced by `LegacyModelDensityFunctionalTheory1`'s JSON-Schema
+ * This interface was referenced by `undefined`'s JSON-Schema
  * via the `definition` "hybrid".
  */
 export interface Hybrid {
@@ -15418,7 +15559,7 @@ export interface Electronegativity {
  */
 export interface IonizationPotential {
     name?: "ionization_potential";
-    units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom";
+    units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
     value: number;
 }
 /** Schema dist/js/schema/properties_directory/non_scalar/average_potential_profile.json */
@@ -15441,7 +15582,7 @@ export interface AveragePotentialProfileSchema {
         /**
          * units for an axis
          */
-        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom";
+        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
     };
     name?: "average_potential_profile";
     /**
@@ -15483,7 +15624,7 @@ export interface BandGapsSchema {
         eigenvalueValence?: number;
         spin?: number;
         type: "direct" | "indirect";
-        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom";
+        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
         value: number;
     }[];
     eigenvalues?: {
@@ -15520,7 +15661,7 @@ export interface BandStructureSchema {
         /**
          * units for an axis
          */
-        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom";
+        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
     };
     name?: "band_structure";
     /**
@@ -15584,7 +15725,7 @@ export interface DensityOfStatesSchema {
         /**
          * units for an axis
          */
-        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom";
+        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
     };
     yAxis: {
         /**
@@ -15895,7 +16036,7 @@ export interface PotentialProfileSchema {
         /**
          * units for an axis
          */
-        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom";
+        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
     };
     name?: "potential_profile";
     /**
@@ -15930,7 +16071,7 @@ export interface ReactionEnergyProfileSchema {
         /**
          * units for an axis
          */
-        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom";
+        units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
     };
     name?: "reaction_energy_profile";
     /**
@@ -16049,7 +16190,7 @@ export interface TotalEnergyContributionsSchema {
         value: number;
     };
     name?: "total_energy_contributions";
-    units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom";
+    units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
 }
 /** Schema dist/js/schema/properties_directory/non_scalar/vibrational_spectrum.json */
 export interface VibrationalSpectrumSchema {
@@ -16089,25 +16230,25 @@ export interface VibrationalSpectrumSchema {
 /** Schema dist/js/schema/properties_directory/scalar/electron_affinity.json */
 export interface ElectronAffinitySchema {
     name: "electron_affinity";
-    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom") | "eV/A^2";
+    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
     value: number;
 }
 /** Schema dist/js/schema/properties_directory/scalar/fermi_energy.json */
 export interface FermiEnergySchema {
     name: "fermi_energy";
-    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom") | "eV/A^2";
+    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
     value: number;
 }
 /** Schema dist/js/schema/properties_directory/scalar/formation_energy.json */
 export interface FormationEnergySchema {
     name: "formation_energy";
-    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom") | "eV/A^2";
+    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
     value: number;
 }
 /** Schema dist/js/schema/properties_directory/scalar/ionization_potential.json */
 export interface IonizationPotentialSchema {
     name: "ionization_potential";
-    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom") | "eV/A^2";
+    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
     value: number;
 }
 /** Schema dist/js/schema/properties_directory/scalar/pressure.json */
@@ -16122,37 +16263,37 @@ export interface Pressure {
 /** Schema dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json */
 export interface ReactionEnergyBarrierSchema {
     name: "reaction_energy_barrier";
-    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom") | "eV/A^2";
+    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
     value: number;
 }
 /** Schema dist/js/schema/properties_directory/scalar/surface_energy.json */
 export interface SurfaceEnergySchema {
     name: "surface_energy";
-    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom") | "eV/A^2";
+    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
     value: number;
 }
 /** Schema dist/js/schema/properties_directory/scalar/total_energy.json */
 export interface TotalEnergySchema {
     name: "total_energy";
-    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom") | "eV/A^2";
+    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
     value: number;
 }
 /** Schema dist/js/schema/properties_directory/scalar/total_force.json */
 export interface TotalForcesSchema {
     name?: "total_force";
-    units?: "eV/bohr" | "eV/angstrom" | "rydberg/a.u." | "newton" | "kg*m/s^2" | "eV/a.u.";
+    units?: "eV/bohr" | "eV/angstrom" | "Ry/a.u." | "newton" | "kg*m/s^2" | "eV/a.u.";
     value: number;
 }
 /** Schema dist/js/schema/properties_directory/scalar/valence_band_offset.json */
 export interface ValenceBandOffsetSchema {
     name: "valence_band_offset";
-    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom") | "eV/A^2";
+    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
     value: number;
 }
 /** Schema dist/js/schema/properties_directory/scalar/zero_point_energy.json */
 export interface ZeroPointEnergySchema {
     name: "zero_point_energy";
-    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "rydberg" | "eV/atom") | "eV/A^2";
+    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
     value: number;
 }
 /** Schema dist/js/schema/properties_directory/structural/atomic_forces.json */
@@ -16171,7 +16312,7 @@ export interface AtomicForces {
          */
         id?: number;
     }[];
-    units?: "eV/bohr" | "eV/angstrom" | "rydberg/a.u." | "newton" | "kg*m/s^2" | "eV/a.u.";
+    units?: "eV/bohr" | "eV/angstrom" | "Ry/a.u." | "newton" | "kg*m/s^2" | "eV/a.u.";
 }
 /** Schema dist/js/schema/properties_directory/structural/basis/atomic_constraints.json */
 /**
@@ -16342,7 +16483,7 @@ export interface LatticeExplicitUnit {
      * lattice parameter for fractional coordinates
      */
     alat?: number;
-    units?: "km" | "m" | "cm" | "mm" | "um" | "nm" | "angstrom" | "a.u." | "bohr" | "pm";
+    units?: "angstrom" | "bohr";
     /**
      * @minItems 3
      * @maxItems 3
@@ -16370,7 +16511,7 @@ export interface LatticeSchema {
          * lattice parameter for fractional coordinates
          */
         alat?: number;
-        units?: "km" | "m" | "cm" | "mm" | "um" | "nm" | "angstrom" | "a.u." | "bohr" | "pm";
+        units?: "angstrom" | "bohr";
         /**
          * @minItems 3
          * @maxItems 3
@@ -16586,7 +16727,7 @@ export interface VolumeSchema {
 /** Schema dist/js/schema/properties_directory/workflow/convergence/electronic.json */
 export interface ElectronicSelfConsistencyConvergenceSchema {
     name?: "convergence_electronic";
-    units?: "eV" | "rydberg" | "hartree";
+    units?: "eV" | "Ry" | "hartree";
     data: number[][];
 }
 /** Schema dist/js/schema/properties_directory/workflow/convergence/ionic.json */
@@ -16621,7 +16762,7 @@ export interface IonicConvergenceSchema {
             /**
              * units for force tolerance
              */
-            units?: "eV" | "rydberg" | "hartree";
+            units?: "eV" | "Ry" | "hartree";
             data?: number[];
         };
     }[];

package/example/core/reusable/band_gap.json

@@ -11,6 +11,6 @@
     ],
     "name": "band_gap",
     "type": "direct",
-    "units": "rydberg",
+    "units": "Ry",
     "value": 0.0947
 }

package/example/methods_directory/physical/psp/file.json

@@ -44,6 +44,25 @@
         "name": "pseudopotential",
         "source": "dojo-oncv",
         "type": "nc",
-        "version": "0.4"
+        "version": "0.4",
+        "cutoffs": {
+            "wavefunction": [
+                {
+                    "accuracy_level": "standard",
+                    "value": 42.0,
+                    "unit": "Ry"
+                },
+                {
+                    "accuracy_level": "high",
+                    "value": 50.0,
+                    "unit": "Ry"
+                },
+                {
+                    "accuracy_level": "low",
+                    "value": 38.0,
+                    "unit": "Ry"
+                }
+            ]
+      }
     }
 }