@mat3ra/esse 2026.2.25-0 → 2026.3.7-0

package/dist/js/utils/ajv.d.ts

@@ -4,8 +4,9 @@ import { AnyObject } from "../esse/types";
 interface AjvInstanceOptions {
     clean: boolean;
     coerceTypes: boolean;
+    useDefaults: boolean;
 }
-export declare function getValidator(jsonSchema: SchemaObject, { clean, coerceTypes }: AjvInstanceOptions): AnyValidateFunction;
+export declare function getValidator(jsonSchema: SchemaObject, { clean, coerceTypes, useDefaults, }: Omit<AjvInstanceOptions, "useDefaults"> & Partial<Pick<AjvInstanceOptions, "useDefaults">>): AnyValidateFunction;
 /**
  * Validates a given example against the schema.
  * @param example example to validate.
@@ -22,8 +23,9 @@ export declare function validate(data: AnyObject, jsonSchema: SchemaObject): {
  * @param schema schema to validate the example with.
  * @returns whether example is valid.
  */
-export declare function validateAndClean(data: AnyObject, jsonSchema: SchemaObject, { coerceTypes }: {
+export declare function validateAndClean(data: AnyObject, jsonSchema: SchemaObject, { coerceTypes, useDefaults }?: {
     coerceTypes?: boolean | undefined;
+    useDefaults?: boolean | undefined;
 }): {
     isValid: boolean | Promise<any>;
     errors: import("ajv").ErrorObject<string, Record<string, any>, unknown>[] | null | undefined;

package/dist/js/utils/ajv.js

@@ -33,26 +33,41 @@ const ajvConfig = {
 };
 const ajvValidator = new ajv_1.default({ ...ajvConfig });
 const ajvValidatorAndCleaner = new ajv_1.default({ ...ajvConfig, removeAdditional: true });
+const ajvValidatorAndCleanerNoDefaults = new ajv_1.default({
+    ...ajvConfig,
+    removeAdditional: true,
+    useDefaults: false,
+});
 const ajvValidatorAndCleanerWithCoercingTypes = new ajv_1.default({
     ...ajvConfig,
     removeAdditional: true,
     coerceTypes: true,
 });
+const ajvValidatorAndCleanerWithCoercingTypesNoDefaults = new ajv_1.default({
+    ...ajvConfig,
+    removeAdditional: true,
+    coerceTypes: true,
+    useDefaults: false,
+});
 (0, ajv_formats_1.default)(ajvValidator);
 (0, ajv_formats_1.default)(ajvValidatorAndCleaner);
+(0, ajv_formats_1.default)(ajvValidatorAndCleanerNoDefaults);
 (0, ajv_formats_1.default)(ajvValidatorAndCleanerWithCoercingTypes);
-function getAjvInstance({ clean, coerceTypes }) {
+(0, ajv_formats_1.default)(ajvValidatorAndCleanerWithCoercingTypesNoDefaults);
+function getAjvInstance({ clean, coerceTypes, useDefaults }) {
     if (clean && coerceTypes) {
-        return ajvValidatorAndCleanerWithCoercingTypes;
+        return useDefaults
+            ? ajvValidatorAndCleanerWithCoercingTypes
+            : ajvValidatorAndCleanerWithCoercingTypesNoDefaults;
     }
     if (clean) {
-        return ajvValidatorAndCleaner;
+        return useDefaults ? ajvValidatorAndCleaner : ajvValidatorAndCleanerNoDefaults;
     }
     return ajvValidator;
 }
-function getValidator(jsonSchema, { clean, coerceTypes }) {
+function getValidator(jsonSchema, { clean, coerceTypes, useDefaults = true, }) {
     const schemaKey = jsonSchema.$id;
-    const ajv = getAjvInstance({ clean, coerceTypes });
+    const ajv = getAjvInstance({ clean, coerceTypes, useDefaults });
     let validate = ajv.getSchema(schemaKey);
     if (!validate) {
         // properties that were not defined in schema will be ignored when clean = false
@@ -87,8 +102,8 @@ exports.validate = validate;
  * @param schema schema to validate the example with.
  * @returns whether example is valid.
  */
-function validateAndClean(data, jsonSchema, { coerceTypes = false }) {
-    const validator = getValidator(jsonSchema, { clean: true, coerceTypes });
+function validateAndClean(data, jsonSchema, { coerceTypes = false, useDefaults = true } = {}) {
+    const validator = getValidator(jsonSchema, { clean: true, coerceTypes, useDefaults });
     const isValid = validator(data);
     return {
         isValid,

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2026.2.25-0",
+    "version": "2026.3.7-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",
@@ -58,7 +58,7 @@
     },
     "license": "Apache-2.0",
     "dependencies": {
-        "@mat3ra/utils": "^2025.11.20-0",
+        "@mat3ra/utils": "2026.3.7-0",
         "@babel/cli": "^7.27.0",
         "@babel/core": "^7.26.10",
         "@babel/eslint-parser": "^7.27.0",

package/schema/compute/nodes/base.json

@@ -0,0 +1,57 @@
+{
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "$id": "compute/nodes/base",
+    "description": "Cloud Node - base schema for all backend node types",
+    "type": "object",
+    "title": "cloud node schema",
+    "properties": {
+        "hostname": {
+            "type": "string",
+            "title": "Hostname",
+            "description": "Fully qualified domain name of the node"
+        },
+        "alias": {
+            "type": "string",
+            "title": "Alias",
+            "description": "Human-readable display name for the node"
+        },
+        "timestamp": {
+            "type": "number",
+            "description": "Unix timestamp of last heartbeat from the node"
+        },
+        "type": {
+            "type": "string",
+            "enum": [
+                "cluster",
+                "gold",
+                "login"
+            ],
+            "description": "Type of cloud node: cluster (compute), gold (billing), or login (SSH access)"
+        },
+        "isDefault": {
+            "type": "boolean",
+            "description": "Whether this is the default node for its type"
+        },
+        "diskSpace": {
+            "type": "array",
+            "description": "Disk space information for mounted filesystems",
+            "items": {
+                "type": "object",
+                "properties": {
+                    "name": {
+                        "type": "string"
+                    },
+                    "size": {
+                        "type": "number"
+                    },
+                    "avail": {
+                        "type": "number"
+                    }
+                }
+            }
+        }
+    },
+    "required": [
+        "hostname"
+    ]
+}

package/schema/compute/nodes/cluster.json

@@ -0,0 +1,29 @@
+{
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "$id": "compute/nodes/cluster",
+    "description": "Cluster Node - extends cloud node with compute-specific properties",
+    "type": "object",
+    "title": "cluster node schema",
+    "allOf": [
+        {
+            "$ref": "./base.json"
+        }
+    ],
+    "properties": {
+        "nodes": {
+            "type": "array",
+            "description": "List of compute nodes in the cluster",
+            "items": {
+                "type": "object"
+            }
+        },
+        "queues": {
+            "type": "array",
+            "title": "Queues",
+            "description": "Available job submission queues on this cluster",
+            "items": {
+                "$ref": "../queue.json"
+            }
+        }
+    }
+}

package/schema/compute/queue.json

@@ -0,0 +1,69 @@
+{
+    "$id": "compute/queue",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Queue schema",
+    "type": "object",
+    "properties": {
+        "name": {
+            "description": "Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.",
+            "type": "string",
+            "enum": [
+                "D",
+                "OR",
+                "OF",
+                "OFplus",
+                "SR",
+                "SF",
+                "SFplus",
+                "OR4",
+                "OR8",
+                "OR16",
+                "SR4",
+                "SR8",
+                "SR16",
+                "GOF",
+                "G4OF",
+                "G8OF",
+                "GSF",
+                "G4SF",
+                "G8SF"
+            ]
+        },
+        "maxPPN": {
+            "description": "Maximum processors per node.",
+            "type": "integer"
+        },
+        "maxNodes": {
+            "description": "Maximum number of nodes allowed for this queue.",
+            "type": "integer"
+        },
+        "availableNodes": {
+            "description": "Number of nodes currently available.",
+            "type": "integer"
+        },
+        "currentNodes": {
+            "description": "Number of nodes currently in use.",
+            "type": "integer"
+        },
+        "capacity": {
+            "description": "Capacity status of the queue.",
+            "type": "string",
+            "enum": [
+                "FULL",
+                "DEGRADED",
+                "UNAVAILABLE"
+            ]
+        },
+        "displayName": {
+            "type": "string",
+            "title": "Display name"
+        }
+    },
+    "required": [
+        "name",
+        "maxPPN",
+        "maxNodes",
+        "availableNodes",
+        "currentNodes"
+    ]
+}

package/schema/job/compute.json

@@ -6,35 +6,7 @@
     "type": "object",
     "properties": {
         "queue": {
-            "description": "Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.",
-            "type": "string",
-            "enum": [
-                "D",
-                "OR",
-                "OF",
-                "OFplus",
-                "SR",
-                "SF",
-                "SFplus",
-                "GPOF",
-                "GP2OF",
-                "GP4OF",
-                "GPSF",
-                "GP2SF",
-                "GP4SF",
-                "OR4",
-                "OR8",
-                "OR16",
-                "SR4",
-                "SR8",
-                "SR16",
-                "GOF",
-                "G4OF",
-                "G8OF",
-                "GSF",
-                "G4SF",
-                "G8SF"
-            ]
+            "$ref": "../compute/queue.json#properties/name"
         },
         "nodes": {
             "description": "number of nodes used for the job inside the RMS.",

package/schema/software/application/build_config.json

@@ -0,0 +1,39 @@
+{
+    "$id": "software/application/build-config",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "application versions with build config schema",
+    "type": "object",
+    "properties": {
+        "bio": {
+            "description": "The bio description used for the module files.",
+            "type": "string"
+        },
+        "moduleName": {
+            "description": "Modulefile name specific to application version and build type.",
+            "type": "string"
+        },
+        "imageName": {
+            "description": "Apptainer image name.",
+            "type": "string"
+        },
+        "imageTag": {
+            "description": "Apptainer image tag.",
+            "type": "string"
+        },
+        "dependencies": {
+            "description": "List of modulefile dependencies.",
+            "type": "array",
+            "items": {
+                "type": "string"
+            }
+        },
+        "environmentVariables": {
+            "description": "Environment variables to be exported before running the application, containing the key and value pairs.",
+            "type": "object"
+        },
+        "prependVariables": {
+            "description": "Variables to be prepended to the existing environment variable before running the application, containing the key and value pairs, e.g., PATH, LD_LIBRARY_PATH, etc.",
+            "type": "object"
+        }
+    }
+}

package/schema/software/application.json

@@ -25,6 +25,10 @@
             "description": "Application build. e.g. VTST",
             "type": "string"
         },
+        "isDefault": {
+            "description": "Whether the build is the default build",
+            "type": "boolean"
+        },
         "hasAdvancedComputeOptions": {
             "description": "Whether advanced compute options are present",
             "type": "boolean"
@@ -33,6 +37,5 @@
             "description": "Whether licensing is present",
             "type": "boolean"
         }
-    },
-    "additionalProperties": true
+    }
 }

package/schema/software/application_with_build_config.json

@@ -0,0 +1,18 @@
+{
+    "$id": "software/application-with-build-config",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "application with build config schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "application.json"
+        }
+    ],
+    "properties": {
+        "buildConfig": {
+            "description": "Build configuration for the application.",
+            "type": "object",
+            "$ref": "application/build_config.json"
+        }
+    }
+}

package/schema/workflow/base.json

@@ -28,12 +28,33 @@
             "description": "Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.",
             "type": "boolean"
         },
+        "isMultiMaterial": {
+            "description": "Defines whether the workflow is for a multi-material simulation",
+            "type": "boolean"
+        },
         "workflows": {
             "description": "Array of workflows with the same schema as the current one.",
             "type": "array",
             "items": {
                 "type": "object"
             }
+        },
+        "application": {
+            "description": "information about the main application used for workflow categorization by application in standata.",
+            "type": "object",
+            "properties": {
+                "name": {
+                    "description": "name of the application",
+                    "type": "string"
+                }
+            }
+        },
+        "tags": {
+            "description": "tags for the workflow",
+            "type": "array",
+            "items": {
+                "type": "string"
+            }
         }
     }
 }

package/schema/workflow/subworkflow.json

@@ -28,6 +28,10 @@
             "description": "Defines whether to store the results/properties extracted in this unit to properties collection",
             "type": "boolean",
             "default": false
+        },
+        "systemName": {
+            "description": "system name of the subworkflow",
+            "type": "string"
         }
     },
     "required": [

package/schema/workflow/unit/runtime/_runtime_item_name_object.json

@@ -9,6 +9,7 @@
             "type": "string"
         }
     },
+    "additionalProperties": true,
     "required": [
         "name"
     ]

package/src/js/utils/ajv.ts

@@ -37,28 +37,44 @@ const ajvConfig = {
 
 const ajvValidator = new Ajv({ ...ajvConfig });
 const ajvValidatorAndCleaner = new Ajv({ ...ajvConfig, removeAdditional: true });
+const ajvValidatorAndCleanerNoDefaults = new Ajv({
+    ...ajvConfig,
+    removeAdditional: true,
+    useDefaults: false,
+});
 const ajvValidatorAndCleanerWithCoercingTypes = new Ajv({
     ...ajvConfig,
     removeAdditional: true,
     coerceTypes: true,
 });
+const ajvValidatorAndCleanerWithCoercingTypesNoDefaults = new Ajv({
+    ...ajvConfig,
+    removeAdditional: true,
+    coerceTypes: true,
+    useDefaults: false,
+});
 
 addFormats(ajvValidator);
 addFormats(ajvValidatorAndCleaner);
+addFormats(ajvValidatorAndCleanerNoDefaults);
 addFormats(ajvValidatorAndCleanerWithCoercingTypes);
+addFormats(ajvValidatorAndCleanerWithCoercingTypesNoDefaults);
 
 interface AjvInstanceOptions {
     clean: boolean;
     coerceTypes: boolean;
+    useDefaults: boolean;
 }
 
-function getAjvInstance({ clean, coerceTypes }: AjvInstanceOptions) {
+function getAjvInstance({ clean, coerceTypes, useDefaults }: AjvInstanceOptions) {
     if (clean && coerceTypes) {
-        return ajvValidatorAndCleanerWithCoercingTypes;
+        return useDefaults
+            ? ajvValidatorAndCleanerWithCoercingTypes
+            : ajvValidatorAndCleanerWithCoercingTypesNoDefaults;
     }
 
     if (clean) {
-        return ajvValidatorAndCleaner;
+        return useDefaults ? ajvValidatorAndCleaner : ajvValidatorAndCleanerNoDefaults;
     }
 
     return ajvValidator;
@@ -66,10 +82,14 @@ function getAjvInstance({ clean, coerceTypes }: AjvInstanceOptions) {
 
 export function getValidator(
     jsonSchema: SchemaObject,
-    { clean, coerceTypes }: AjvInstanceOptions,
+    {
+        clean,
+        coerceTypes,
+        useDefaults = true,
+    }: Omit<AjvInstanceOptions, "useDefaults"> & Partial<Pick<AjvInstanceOptions, "useDefaults">>,
 ): AnyValidateFunction {
     const schemaKey = jsonSchema.$id as string;
-    const ajv = getAjvInstance({ clean, coerceTypes });
+    const ajv = getAjvInstance({ clean, coerceTypes, useDefaults });
     let validate = ajv.getSchema(schemaKey);
 
     if (!validate) {
@@ -111,9 +131,9 @@ export function validate(data: AnyObject, jsonSchema: SchemaObject) {
 export function validateAndClean(
     data: AnyObject,
     jsonSchema: SchemaObject,
-    { coerceTypes = false },
+    { coerceTypes = false, useDefaults = true } = {},
 ) {
-    const validator = getValidator(jsonSchema, { clean: true, coerceTypes });
+    const validator = getValidator(jsonSchema, { clean: true, coerceTypes, useDefaults });
     const isValid = validator(data);
 
     return {