@mat3ra/esse 2025.4.3-0 → 2025.4.15-0

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
          *
@@ -1605,7 +1621,23 @@ 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 +2651,7 @@ 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 +2752,19 @@ 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 +2823,14 @@ 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 +2887,7 @@ 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;
     })[];
 }
@@ -11790,6 +11842,39 @@ 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 +11946,39 @@ 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 +12118,39 @@ 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
@@ -15418,7 +15569,7 @@ 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 +15592,7 @@ 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 +15634,7 @@ 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 +15671,7 @@ 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 +15735,7 @@ 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 +16046,7 @@ 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 +16081,7 @@ 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 +16200,7 @@ 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 +16240,25 @@ 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 +16273,37 @@ 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 +16322,7 @@ 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 */
 /**
@@ -16586,7 +16737,7 @@ 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 +16772,7 @@ 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"
+                }
+            ]
+      }
     }
 }

package/example/properties_directory/non-scalar/band_gaps.json

@@ -13,12 +13,12 @@
                 0
             ],
             "type": "direct",
-            "units": "rydberg",
+            "units": "Ry",
             "value": 0.0947
         },
         {
             "type": "indirect",
-            "units": "rydberg",
+            "units": "Ry",
             "value": 0.0
         }
     ]

package/example/properties_directory/workflow/convergence/electronic.json

@@ -11,5 +11,5 @@
         ]
     ],
     "tolerance": 0.001,
-    "units": "rydberg"
+    "units": "Ry"
 }

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2025.4.3-0",
+    "version": "2025.4.15-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",
@@ -27,50 +27,50 @@
     },
     "homepage": "https://github.com/Exabyte-io/esse",
     "devDependencies": {
-        "@exabyte-io/eslint-config": "git+https://github.com/Exabyte-io/eslint-config.git#53db65c75453137f1e7f4666371078c7cc7a5366",
+        "@exabyte-io/eslint-config": "^2025.1.15-0",
         "@mat3ra/tsconfig": "^2024.6.3-0",
-        "@typescript-eslint/eslint-plugin": "^5.9.1",
-        "@typescript-eslint/parser": "^5.9.1",
-        "chai": "4.3.4",
+        "@typescript-eslint/eslint-plugin": "^5.62.0",
+        "@typescript-eslint/parser": "^5.62.0",
+        "chai": "4.5.0",
         "eslint": "^7.32.0",
-        "eslint-config-airbnb": "^19.0.2",
-        "eslint-config-prettier": "^8.5.0",
+        "eslint-config-airbnb": "^19.0.4",
+        "eslint-config-prettier": "^8.10.0",
         "eslint-import-resolver-exports": "^1.0.0-beta.5",
         "eslint-import-resolver-meteor": "^0.4.0",
         "eslint-import-resolver-node": "^0.3.9",
-        "eslint-plugin-import": "^2.25.3",
-        "eslint-plugin-jsdoc": "^50.6.0",
-        "eslint-plugin-jsx-a11y": "^6.5.1",
+        "eslint-plugin-import": "^2.31.0",
+        "eslint-plugin-jsdoc": "^50.6.9",
+        "eslint-plugin-jsx-a11y": "^6.10.2",
         "eslint-plugin-mui-path-imports": "0.0.15",
         "eslint-plugin-prettier": "^4.2.1",
-        "eslint-plugin-react": "^7.30.0",
-        "eslint-plugin-react-hooks": "^4.3.0",
+        "eslint-plugin-react": "^7.37.4",
+        "eslint-plugin-react-hooks": "^4.6.2",
         "eslint-plugin-simple-import-sort": "^7.0.0",
         "husky": "^7.0.4",
-        "lint-staged": "^12.1.2",
-        "mocha": "10.3.0",
+        "lint-staged": "^12.5.0",
+        "mocha": "10.8.2",
         "nyc": "15.1.0",
-        "prettier": "^2.5.1",
-        "prettyjson": "^1.1.3",
+        "prettier": "^2.8.8",
+        "prettyjson": "^1.2.5",
         "ts-node": "^10.9.2",
-        "typescript": "^4.5.5"
+        "typescript": "^4.9.5"
     },
     "license": "Apache-2.0",
     "dependencies": {
-        "@babel/cli": "7.16.0",
-        "@babel/core": "7.24.1",
-        "@babel/eslint-parser": "7.16.3",
-        "@babel/plugin-proposal-class-properties": "7.16.0",
-        "@babel/preset-env": "7.16.4",
-        "@babel/preset-react": "7.16.7",
-        "@babel/preset-typescript": "^7.22.5",
-        "@babel/register": "^7.16.0",
-        "@babel/runtime-corejs3": "7.16.8",
-        "@types/chai": "^4.3.11",
+        "@babel/cli": "^7.27.0",
+        "@babel/core": "^7.26.10",
+        "@babel/eslint-parser": "^7.27.0",
+        "@babel/plugin-proposal-class-properties": "^7.18.6",
+        "@babel/preset-env": "^7.26.9",
+        "@babel/preset-react": "^7.26.3",
+        "@babel/preset-typescript": "^7.27.0",
+        "@babel/register": "^7.25.9",
+        "@babel/runtime-corejs3": "^7.27.0",
+        "@types/chai": "^4.3.20",
         "@types/js-yaml": "^4.0.9",
         "@types/json-schema-merge-allof": "^0.6.5",
-        "@types/mocha": "^10.0.6",
-        "ajv": "^8.12.0",
+        "@types/mocha": "^10.0.10",
+        "ajv": "^8.17.1",
         "ajv-formats": "^2.1.1",
         "js-yaml": "^4.1.0",
         "json-schema": "^0.4.0",

package/schema/core/reusable/energy_accuracy_levels.json

@@ -0,0 +1,23 @@
+{
+    "$id": "core/reusable/energy-accuracy-levels",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Reusable schema for energy value with unit corresponding to a specific accuracy level, e.g., used for suggested wavefunction and charge density cutoffs",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "./scalar_with_accuracy_levels.json"
+        }
+    ],
+    "properties": {
+        "unit": {
+            "description": "Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.",
+            "type": "string",
+            "enum": [
+                "Ry"
+            ]
+        }
+    },
+    "required": [
+        "unit"
+    ]
+}

package/schema/core/reusable/scalar_with_accuracy_levels.json

@@ -0,0 +1,25 @@
+{
+    "$id": "core/reusable/scalar-with-accuracy-levels",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Reusable schema for scalar values with accuracy levels",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../primitive/scalar.json"
+        }
+    ],
+    "properties": {
+        "accuracy_level": {
+            "description": "Accuracy level determines suggested scalar value.",
+            "type": "string",
+            "enum": [
+                "standard",
+                "low",
+                "high"
+            ]
+        }
+    },
+    "required": [
+        "accuracy_level"
+    ]
+}

package/schema/definitions/units.json

@@ -50,7 +50,7 @@
             "J/mol",
             "hartree",
             "cm-1",
-            "rydberg",
+            "Ry",
             "eV/atom"
         ]
     },
@@ -71,7 +71,7 @@
         "enum": [
             "eV/bohr",
             "eV/angstrom",
-            "rydberg/a.u.",
+            "Ry/a.u.",
             "newton",
             "kg*m/s^2",
             "eV/a.u."

package/schema/methods_directory/physical/psp/file_data_item.json

@@ -70,6 +70,27 @@
             "enum": [
                 "pseudopotential"
             ]
+        },
+        "cutoffs": {
+            "type": "object",
+            "description": "Suggested cutoff values for wave function and charge density.",
+            "additionalProperties": false,
+            "properties": {
+                "wavefunction": {
+                    "type": "array",
+                    "description": "Energy cutoff values for wavefunction plane wave expansion.",
+                    "items": {
+                        "$ref": "../../../core/reusable/energy_accuracy_levels.json"
+                    }
+                },
+                "density": {
+                    "type": "array",
+                    "description": "Energy cutoff values for charge density plane wave expansion.",
+                    "items": {
+                        "$ref": "../../../core/reusable/energy_accuracy_levels.json"
+                    }
+                }
+            }
         }
     },
     "required": [

package/schema/properties_directory/workflow/convergence/electronic.json

@@ -12,7 +12,7 @@
         "units": {
             "enum": [
                 "eV",
-                "rydberg",
+                "Ry",
                 "hartree"
             ]
         },

package/schema/properties_directory/workflow/convergence/ionic.json

@@ -40,7 +40,7 @@
                                 "description": "units for force tolerance",
                                 "enum": [
                                     "eV",
-                                    "rydberg",
+                                    "Ry",
                                     "hartree"
                                 ]
                             },