@mat3ra/esse 2026.1.15-0 → 2026.2.25-0

package/dist/js/types.d.ts

@@ -46666,6 +46666,50 @@ export interface IonizationPotentialElementalPropertySchema {
     units: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
     value: number;
 }
+/** Schema dist/js/schema/properties_directory/enum_options.json */
+/**
+ * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
+ * via the `definition` "ExternalSource".
+ */
+export type ExternalSource = "ICSD" | "MaterialsProject" | "MaterialsProjectLegacy";
+/**
+ * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
+ * via the `definition` "PropertyType".
+ */
+export type PropertyType = "scalar" | "non-scalar" | "tensor" | "object";
+/**
+ * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
+ * via the `definition` "ScalarPropertyEnum".
+ */
+export type ScalarPropertyEnum = "fermi_energy" | "ionization_potential" | "pressure" | "reaction_energy_barrier" | "surface_energy" | "total_energy" | "total_force" | "valence_band_offset" | "zero_point_energy";
+/**
+ * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
+ * via the `definition` "NonScalarPropertyEnum".
+ */
+export type NonScalarPropertyEnum = "average_potential_profile" | "band_gaps" | "band_structure" | "charge_density_profile" | "convergence_electronic" | "convergence_ionic" | "density_of_states" | "dielectric_tensor" | "file_content" | "final_structure" | "hubbard_u" | "hubbard_v" | "hubbard_v_nn" | "is_relaxed" | "jupyter_notebook_endpoint" | "phonon_dispersions" | "phonon_dos" | "potential_profile" | "reaction_energy_profile" | "wavefunction_amplitude" | "workflow:pyml_predict";
+/**
+ * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
+ * via the `definition` "TensorPropertyEnum".
+ */
+export type TensorPropertyEnum = "atomic_forces" | "magnetic_moments" | "stress_tensor";
+/**
+ * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
+ * via the `definition` "ObjectPropertyEnum".
+ */
+export type ObjectPropertyEnum = "total_energy_contributions";
+/**
+ * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
+ * via the `definition` "ProtoPropertyEnum".
+ */
+export type ProtoPropertyEnum = "atomic_constraints" | "boundary_conditions";
+/**
+ * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
+ * via the `definition` "MetaPropertyEnum".
+ */
+export type MetaPropertyEnum = "pseudopotential";
+export interface PropertiesDirectoryEnumOptions {
+    [k: string]: unknown;
+}
 /** Schema dist/js/schema/properties_directory/jupyter_notebook_endpoint.json */
 export interface JupyterNotebookEndpointPropertySchema {
     name: "jupyter_notebook_endpoint";
@@ -47296,6 +47340,35 @@ 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 {
     /**
@@ -50857,6 +50930,33 @@ 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: {
             /**

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": "2026.1.15-0",
+    "version": "2026.2.25-0",
     "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/enum_options.json

@@ -0,0 +1,89 @@
+{
+    "$id": "properties-directory/enum-options",
+    "definitions": {
+        "ExternalSource": {
+            "type": "string",
+            "enum": [
+                "ICSD",
+                "MaterialsProject",
+                "MaterialsProjectLegacy"
+            ]
+        },
+        "PropertyType": {
+            "type": "string",
+            "enum": [
+                "scalar",
+                "non-scalar",
+                "tensor",
+                "object"
+            ]
+        },
+        "ScalarPropertyEnum": {
+            "type": "string",
+            "enum": [
+                "fermi_energy",
+                "ionization_potential",
+                "pressure",
+                "reaction_energy_barrier",
+                "surface_energy",
+                "total_energy",
+                "total_force",
+                "valence_band_offset",
+                "zero_point_energy"
+            ]
+        },
+        "NonScalarPropertyEnum": {
+            "type": "string",
+            "enum": [
+                "average_potential_profile",
+                "band_gaps",
+                "band_structure",
+                "charge_density_profile",
+                "convergence_electronic",
+                "convergence_ionic",
+                "density_of_states",
+                "dielectric_tensor",
+                "file_content",
+                "final_structure",
+                "hubbard_u",
+                "hubbard_v",
+                "hubbard_v_nn",
+                "is_relaxed",
+                "jupyter_notebook_endpoint",
+                "phonon_dispersions",
+                "phonon_dos",
+                "potential_profile",
+                "reaction_energy_profile",
+                "wavefunction_amplitude",
+                "workflow:pyml_predict"
+            ]
+        },
+        "TensorPropertyEnum": {
+            "type": "string",
+            "enum": [
+                "atomic_forces",
+                "magnetic_moments",
+                "stress_tensor"
+            ]
+        },
+        "ObjectPropertyEnum": {
+            "type": "string",
+            "enum": [
+                "total_energy_contributions"
+            ]
+        },
+        "ProtoPropertyEnum": {
+            "type": "string",
+            "enum": [
+                "atomic_constraints",
+                "boundary_conditions"
+            ]
+        },
+        "MetaPropertyEnum": {
+            "type": "string",
+            "enum": [
+                "pseudopotential"
+            ]
+        }
+    }
+}

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"
                 },