@mat3ra/esse 2025.12.28-0 → 2026.1.23-0

package/dist/js/types.d.ts

@@ -6095,6 +6095,10 @@ export interface JobSchema {
                      * _ids of the application this executable belongs to
                      */
                     applicationId?: string[];
+                    /**
+                     * name of the application this executable belongs to
+                     */
+                    applicationName?: string;
                     /**
                      * Whether advanced compute options are present
                      */
@@ -7330,6 +7334,10 @@ export interface JobSchema {
                  * _ids of the application this executable belongs to
                  */
                 applicationId?: string[];
+                /**
+                 * name of the application this executable belongs to
+                 */
+                applicationName?: string;
                 /**
                  * Whether advanced compute options are present
                  */
@@ -47288,6 +47296,35 @@ export interface VibrationalSpectrumPropertySchema {
     xDataArray: (number | number[])[];
     yDataSeries: [number, ...number[]][];
 }
+/** Schema dist/js/schema/properties_directory/non_scalar/wavefunction_amplitude.json */
+export interface WavefunctionAmplitudePropertySchema {
+    xAxis: {
+        /**
+         * label of an axis object
+         */
+        label: "coordinate";
+        /**
+         * units for an axis
+         */
+        units?: string;
+    };
+    yAxis: {
+        /**
+         * label of an axis object
+         */
+        label: "amplitude";
+        /**
+         * units for an axis
+         */
+        units?: string;
+    };
+    name: "wavefunction_amplitude";
+    /**
+     * array containing values of x Axis
+     */
+    xDataArray: (number | number[])[];
+    yDataSeries: [number, ...number[]][];
+}
 /** Schema dist/js/schema/properties_directory/non_scalar/workflow.json */
 export interface WorkflowPropertySchema {
     /**
@@ -47874,6 +47911,10 @@ export interface WorkflowPropertySchema {
                  * _ids of the application this executable belongs to
                  */
                 applicationId?: string[];
+                /**
+                 * name of the application this executable belongs to
+                 */
+                applicationName?: string;
                 /**
                  * Whether advanced compute options are present
                  */
@@ -49109,6 +49150,10 @@ export interface WorkflowPropertySchema {
              * _ids of the application this executable belongs to
              */
             applicationId?: string[];
+            /**
+             * name of the application this executable belongs to
+             */
+            applicationName?: string;
             /**
              * Whether advanced compute options are present
              */
@@ -50841,6 +50886,33 @@ export interface PropertyHolderSchema {
          */
         xDataArray: (number | number[])[];
         yDataSeries: [number, ...number[]][];
+    } | {
+        xAxis: {
+            /**
+             * label of an axis object
+             */
+            label: "coordinate";
+            /**
+             * units for an axis
+             */
+            units?: string;
+        };
+        yAxis: {
+            /**
+             * label of an axis object
+             */
+            label: "amplitude";
+            /**
+             * units for an axis
+             */
+            units?: string;
+        };
+        name: "wavefunction_amplitude";
+        /**
+         * array containing values of x Axis
+         */
+        xDataArray: (number | number[])[];
+        yDataSeries: [number, ...number[]][];
     } | {
         xAxis: {
             /**
@@ -51689,6 +51761,10 @@ export interface PropertyHolderSchema {
                      * _ids of the application this executable belongs to
                      */
                     applicationId?: string[];
+                    /**
+                     * name of the application this executable belongs to
+                     */
+                    applicationName?: string;
                     /**
                      * Whether advanced compute options are present
                      */
@@ -52924,6 +53000,10 @@ export interface PropertyHolderSchema {
                  * _ids of the application this executable belongs to
                  */
                 applicationId?: string[];
+                /**
+                 * name of the application this executable belongs to
+                 */
+                applicationName?: string;
                 /**
                  * Whether advanced compute options are present
                  */
@@ -54135,6 +54215,10 @@ export interface ExecutableSchema {
      * _ids of the application this executable belongs to
      */
     applicationId?: string[];
+    /**
+     * name of the application this executable belongs to
+     */
+    applicationName?: string;
     /**
      * Whether advanced compute options are present
      */
@@ -54507,6 +54591,10 @@ export interface ExecutionUnitSchemaForPhysicsBasedSimulationEnginesDefinedUsing
          * _ids of the application this executable belongs to
          */
         applicationId?: string[];
+        /**
+         * name of the application this executable belongs to
+         */
+        applicationName?: string;
         /**
          * Whether advanced compute options are present
          */
@@ -55049,6 +55137,10 @@ export interface ExecutionUnitSchemaForScriptingBasedApplications {
          * _ids of the application this executable belongs to
          */
         applicationId?: string[];
+        /**
+         * name of the application this executable belongs to
+         */
+        applicationName?: string;
         /**
          * Whether advanced compute options are present
          */
@@ -56503,6 +56595,10 @@ export type WorkflowSubworkflowUnitSchema = {
          * _ids of the application this executable belongs to
          */
         applicationId?: string[];
+        /**
+         * name of the application this executable belongs to
+         */
+        applicationName?: string;
         /**
          * Whether advanced compute options are present
          */
@@ -57542,6 +57638,10 @@ export interface Subworkflow {
              * _ids of the application this executable belongs to
              */
             applicationId?: string[];
+            /**
+             * name of the application this executable belongs to
+             */
+            applicationName?: string;
             /**
              * Whether advanced compute options are present
              */
@@ -58711,6 +58811,10 @@ export interface ExecutionUnitSchemaBase {
          * _ids of the application this executable belongs to
          */
         applicationId?: string[];
+        /**
+         * name of the application this executable belongs to
+         */
+        applicationName?: string;
         /**
          * Whether advanced compute options are present
          */
@@ -60352,6 +60456,10 @@ export type WorkflowUnitSchema = {
          * _ids of the application this executable belongs to
          */
         applicationId?: string[];
+        /**
+         * name of the application this executable belongs to
+         */
+        applicationName?: string;
         /**
          * Whether advanced compute options are present
          */
@@ -61609,6 +61717,10 @@ export interface WorkflowSchema {
                  * _ids of the application this executable belongs to
                  */
                 applicationId?: string[];
+                /**
+                 * name of the application this executable belongs to
+                 */
+                applicationName?: string;
                 /**
                  * Whether advanced compute options are present
                  */
@@ -62844,6 +62956,10 @@ export interface WorkflowSchema {
              * _ids of the application this executable belongs to
              */
             applicationId?: string[];
+            /**
+             * name of the application this executable belongs to
+             */
+            applicationName?: string;
             /**
              * Whether advanced compute options are present
              */

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

@@ -0,0 +1,41 @@
+{
+    "yDataSeries": [
+        [
+            0.0,
+            0.1,
+            0.3,
+            0.5,
+            0.7,
+            0.9,
+            1.0,
+            0.9,
+            0.7,
+            0.5,
+            0.3,
+            0.1,
+            0.0
+        ]
+    ],
+    "yAxis": {
+        "label": "amplitude"
+    },
+    "xDataArray": [
+        -6.0,
+        -5.0,
+        -4.0,
+        -3.0,
+        -2.0,
+        -1.0,
+        0.0,
+        1.0,
+        2.0,
+        3.0,
+        4.0,
+        5.0,
+        6.0
+    ],
+    "xAxis": {
+        "label": "coordinate"
+    },
+    "name": "wavefunction_amplitude"
+}

package/manifest/properties.yaml

@@ -157,6 +157,16 @@ potential_profile:
   schemaId: properties-directory/non-scalar/potential-profile
   isResult: true
 
+wavefunction_amplitude:
+  defaults:
+    xAxis:
+      label: coordinate
+      units: angstrom
+    yAxis:
+      label: amplitude
+  schemaId: properties-directory/non-scalar/wavefunction-amplitude
+  isResult: true
+
 charge_density_profile:
   defaults:
     xAxis:

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2025.12.28-0",
+    "version": "2026.1.23-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",
@@ -95,7 +95,7 @@
     },
     "exports": {
         "./dist/js/schema/*.json": "./dist/js/schema/*.json",
-        "./dist/js/example/*": "./dist/js/example/*.js",
+        "./dist/js/example/*": "./dist/js/example/*",
         "./dist/js/utils/*": "./dist/js/utils/*.js",
         "./dist/js/esse/*": "./dist/js/esse/*.js",
         "./dist/js/json_include/*": "./dist/js/json_include/*.js",

package/schema/properties_directory/non-scalar/wavefunction_amplitude.json

@@ -0,0 +1,41 @@
+{
+    "$id": "properties-directory/non-scalar/wavefunction-amplitude",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Wavefunction amplitude property schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../../core/abstract/2d_plot.json"
+        }
+    ],
+    "properties": {
+        "xAxis": {
+            "type": "object",
+            "properties": {
+                "label": {
+                    "enum": [
+                        "coordinate"
+                    ]
+                }
+            }
+        },
+        "yAxis": {
+            "type": "object",
+            "properties": {
+                "label": {
+                    "enum": [
+                        "amplitude"
+                    ]
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "wavefunction_amplitude"
+            ]
+        }
+    },
+    "required": [
+        "name"
+    ]
+}

package/schema/property/holder.json

@@ -66,6 +66,9 @@
                 {
                     "$ref": "../properties_directory/non-scalar/potential_profile.json"
                 },
+                {
+                    "$ref": "../properties_directory/non-scalar/wavefunction_amplitude.json"
+                },
                 {
                     "$ref": "../properties_directory/non-scalar/reaction_energy_profile.json"
                 },

package/schema/software/executable.json

@@ -20,6 +20,10 @@
                 "type": "string"
             }
         },
+        "applicationName": {
+            "description": "name of the application this executable belongs to",
+            "type": "string"
+        },
         "hasAdvancedComputeOptions": {
             "description": "Whether advanced compute options are present",
             "type": "boolean"