@mat3ra/esse 2025.11.26-0 → 2025.12.10-3

package/dist/js/types.d.ts

@@ -2890,7 +2890,7 @@ export declare enum Name {
     NWChemInputDataManager = "NWChemInputDataManager"
 }
 /** Schema dist/js/schema/context_providers_directory/boundary_conditions_data_provider.json */
-export interface BoundaryConditionsProviderSchema {
+export interface BoundaryConditionsDataProviderSchema {
     /**
      * If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab.
      */
@@ -3263,7 +3263,7 @@ export interface VASPNEBContextProviderSchema {
 /**
  * Set starting magnetization, can have values in the range [-1, +1].
  */
-export interface CollinearMagnetizationProviderSchema {
+export interface CollinearMagnetizationContextProviderSchema {
     startingMagnetization?: {
         atomicSpecies?: string;
         value?: number;
@@ -3312,7 +3312,7 @@ export declare enum ContextProviderNameEnum {
  *
  * @minItems 1
  */
-export type HubbardJProviderSchema = [
+export type HubbardJContextProviderSchema = [
     {
         paramType?: "U" | "J" | "B" | "E2" | "E3";
         atomicSpecies?: string;
@@ -3332,7 +3332,7 @@ export type HubbardJProviderSchema = [
  *
  * @minItems 1
  */
-export type HubbardLegacyProviderSchema = [
+export type HubbardLegacyContextProviderSchema = [
     {
         atomicSpecies?: string;
         atomicSpeciesIndex?: number;
@@ -3348,7 +3348,7 @@ export type HubbardLegacyProviderSchema = [
 /**
  * Hubbard U parameters for DFT+U or DFT+U+V calculation.
  */
-export type HubbardUProviderSchema = {
+export type HubbardUContextProviderSchema = {
     atomicSpecies?: string;
     atomicOrbital?: string;
     hubbardUValue?: number;
@@ -3359,7 +3359,7 @@ export type HubbardUProviderSchema = {
  *
  * @minItems 1
  */
-export type HubbardVProviderSchema = [
+export type HubbardVContextProviderSchema = [
     {
         atomicSpecies?: string;
         siteIndex?: number;
@@ -3383,7 +3383,7 @@ export type HubbardVProviderSchema = [
 /**
  * Important parameters for molecular dynamics calculation
  */
-export interface IonDynamicsProviderSchema {
+export interface IonDynamicsContextProviderSchema {
     numberOfSteps?: number;
     timeStep?: number;
     electronMass?: number;
@@ -3393,7 +3393,7 @@ export interface IonDynamicsProviderSchema {
 /**
  * Settings important to machine learning runs.
  */
-export interface MLSettingsProviderSchema {
+export interface MLSettingsContextProviderSchema {
     target_column_name?: string;
     problem_category?: "regression" | "classification" | "clustering";
 }
@@ -3401,21 +3401,21 @@ export interface MLSettingsProviderSchema {
 /**
  * Fraction held as the test set. For example, a value of 0.2 corresponds to an 80/20 train/test split.
  */
-export interface MLTrainTestSplitProviderSchema {
+export interface MLTrainTestSplitContextProviderSchema {
     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 {
+export interface NEBDataProviderSchema {
     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 {
+export interface NonCollinearMagnetizationContextProviderSchema {
     isExistingChargeDensity?: boolean;
     isStartingMagnetization?: boolean;
     startingMagnetization?: {
@@ -3446,7 +3446,7 @@ export interface NonCollinearMagnetizationProviderSchema {
 /**
  * Planewave cutoff parameters for electronic wavefunctions and density. Units are specific to simulation engine.
  */
-export interface PlanewaveCutoffsProviderSchema {
+export interface PlanewaveCutoffsContextProviderSchema {
     wavefunction?: number;
     density?: number;
 }
@@ -3454,7 +3454,7 @@ export interface PlanewaveCutoffsProviderSchema {
 /**
  * 3D grid with shifts for k-point or q-point sampling.
  */
-export interface PointsGridProviderSchema {
+export interface PointsGridDataProviderSchema {
     /**
      * @minItems 3
      * @maxItems 3
@@ -3480,7 +3480,7 @@ export interface PointsGridProviderSchema {
  *
  * @minItems 1
  */
-export type PointsPathProviderSchema = [
+export type PointsPathDataProviderSchema = [
     {
         point?: string;
         steps?: number;

package/package.json

@@ -1,12 +1,12 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2025.11.26-0",
+    "version": "2025.12.10-3",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",
         "build-schemas": "BUILD_ASSETS=true BUILD_PYTHON_MODULES=true BUILD_PATH='./dist/js' ts-node build_schemas.ts",
         "compile-types": "ts-node compile_ts.ts",
-        "transpile-and-build-assets": "npm run build-schemas && npm run compile-types && npm run transpile",
+        "transpile-and-build-assets": "npm run set-schema-ids && npm run build-schemas && npm run compile-types && npm run transpile",
         "test": "npm run build-schemas && nyc --reporter=text mocha --recursive --timeout 15000 --bail tests/js",
         "test-only": "nyc --reporter=text mocha --recursive --bail tests/js",
         "lint": "eslint src/js && prettier --write src/js",

package/schema/context_providers_directory/{boundary_conditions_provider.json → boundary_conditions_data_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/boundary-conditions-data-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Boundary Conditions Provider Schema",
+    "title": "Boundary Conditions Data Provider Schema",
     "type": "object",
     "properties": {
         "type": {

package/schema/context_providers_directory/{collinear_magnetization_provider.json → collinear_magnetization_context_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/collinear-magnetization-context-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Collinear Magnetization Provider Schema",
+    "title": "Collinear Magnetization Context Provider Schema",
     "description": "Set starting magnetization, can have values in the range [-1, +1].",
     "type": "object",
     "properties": {

package/schema/context_providers_directory/{hubbard_j_provider.json → hubbard_j_context_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/hubbard-j-context-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Hubbard J Provider Schema",
+    "title": "Hubbard J Context Provider Schema",
     "description": "Hubbard parameters for DFT+U+J calculation.",
     "type": "array",
     "minItems": 1,
@@ -11,7 +11,13 @@
             "paramType": {
                 "type": "string",
                 "title": "Species",
-                "enum": ["U", "J", "B", "E2", "E3"]
+                "enum": [
+                    "U",
+                    "J",
+                    "B",
+                    "E2",
+                    "E3"
+                ]
             },
             "atomicSpecies": {
                 "type": "string",

package/schema/context_providers_directory/{hubbard_legacy_provider.json → hubbard_legacy_context_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/hubbard-legacy-context-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Hubbard Legacy Provider Schema",
+    "title": "Hubbard Legacy Context Provider Schema",
     "description": "Hubbard parameters for DFT+U calculation.",
     "type": "array",
     "uniqueItems": true,

package/schema/context_providers_directory/{hubbard_u_provider.json → hubbard_u_context_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/hubbard-u-context-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Hubbard U Provider Schema",
+    "title": "Hubbard U Context Provider Schema",
     "description": "Hubbard U parameters for DFT+U or DFT+U+V calculation.",
     "type": "array",
     "items": {

package/schema/context_providers_directory/{hubbard_v_provider.json → hubbard_v_context_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/hubbard-v-context-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Hubbard V Provider Schema",
+    "title": "Hubbard V Context Provider Schema",
     "description": "Hubbard V parameters for DFT+U+V calculation.",
     "type": "array",
     "minItems": 1,

package/schema/context_providers_directory/{ion_dynamics_provider.json → ion_dynamics_context_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/ion-dynamics-context-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Ion Dynamics Provider Schema",
+    "title": "Ion Dynamics Context Provider Schema",
     "description": "Important parameters for molecular dynamics calculation",
     "type": "object",
     "properties": {

package/schema/context_providers_directory/{ml_settings_provider.json → ml_settings_context_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/ml-settings-context-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "ML Settings Provider Schema",
+    "title": "ML Settings Context Provider Schema",
     "description": "Settings important to machine learning runs.",
     "type": "object",
     "properties": {
@@ -10,7 +10,11 @@
         },
         "problem_category": {
             "type": "string",
-            "enum": ["regression", "classification", "clustering"]
+            "enum": [
+                "regression",
+                "classification",
+                "clustering"
+            ]
         }
     }
 }

package/schema/context_providers_directory/{ml_train_test_split_provider.json → ml_train_test_split_context_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/ml-train-test-split-context-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "ML Train Test Split Provider Schema",
+    "title": "ML Train Test Split Context Provider Schema",
     "description": "Fraction held as the test set. For example, a value of 0.2 corresponds to an 80/20 train/test split.",
     "type": "object",
     "properties": {

package/schema/context_providers_directory/{neb_provider.json → neb_data_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/neb-data-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "NEB Provider Schema",
+    "title": "NEB Data Provider Schema",
     "description": "Number of intermediate NEB images.",
     "type": "object",
     "properties": {

package/schema/context_providers_directory/{non_collinear_magnetization_provider.json → non_collinear_magnetization_context_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/non-collinear-magnetization-context-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Non Collinear Magnetization Provider Schema",
+    "title": "Non Collinear Magnetization Context Provider Schema",
     "description": "Non-collinear magnetization parameters including starting magnetization, spin angles, and constraints.",
     "type": "object",
     "properties": {

package/schema/context_providers_directory/{planewave_cutoffs_provider.json → planewave_cutoffs_context_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/planewave-cutoffs-context-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Planewave Cutoffs Provider Schema",
+    "title": "Planewave Cutoffs Context Provider Schema",
     "description": "Planewave cutoff parameters for electronic wavefunctions and density. Units are specific to simulation engine.",
     "type": "object",
     "properties": {

package/schema/context_providers_directory/{points_grid_provider.json → points_grid_data_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/points-grid-data-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Points Grid Provider Schema",
+    "title": "Points Grid Data Provider Schema",
     "description": "3D grid with shifts for k-point or q-point sampling.",
     "type": "object",
     "properties": {
@@ -31,7 +31,10 @@
         },
         "gridMetricType": {
             "type": "string",
-            "enum": ["KPPRA", "spacing"]
+            "enum": [
+                "KPPRA",
+                "spacing"
+            ]
         },
         "gridMetricValue": {
             "type": "number"

package/schema/context_providers_directory/{points_path_provider.json → points_path_data_provider.json}

@@ -1,7 +1,7 @@
 {
     "$id": "context-providers-directory/points-path-data-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Points Path Provider Schema",
+    "title": "Points Path Data Provider Schema",
     "description": "Path in reciprocal space for band structure calculations.",
     "type": "array",
     "minItems": 1,