@mat3ra/esse 2025.5.13-0 → 2025.5.16-0

package/dist/js/types.d.ts

@@ -1545,6 +1545,28 @@ export interface PwxMainSchema {
         })[];
     };
 }
+/** Schema dist/js/schema/apse/materials/builders/slab/pymatgen/parameters.json */
+/**
+ * Parameters for the Pymatgen slab generator. https://github.com/materialsproject/pymatgen/blob/585bb673c4aa222669c4b0d72ffeec3dbf092630/pymatgen/core/surface.py#L1187
+ */
+export interface PymatgenSlabGeneratorParametersSchema {
+    /**
+     * Minimum size of the vacuum in layers or angstroms
+     */
+    min_vacuum_size?: number;
+    /**
+     * Whether to cleave in unit planes
+     */
+    in_unit_planes?: boolean;
+    /**
+     * Whether to reorient the lattice
+     */
+    reorient_lattice?: boolean;
+    /**
+     * Whether to symmetrize the slab
+     */
+    symmetrize?: boolean;
+}
 /** Schema dist/js/schema/core/abstract/2d_data.json */
 export interface DimensionDataSchema {
     /**
@@ -6131,6 +6153,57 @@ export interface JobSchema {
     isDefault?: boolean;
     metadata?: {};
 }
+/** Schema dist/js/schema/material/builders/base/selector_parameters.json */
+/**
+ * Base parameters for all builder selectors
+ */
+export interface BaseSelectorParametersSchema {
+    /**
+     * Default index for the selector
+     */
+    default_index?: number;
+}
+/** Schema dist/js/schema/material/builders/single_material/two_dimensional/slab/builder_parameters.json */
+/**
+ * Parameters for the slab builder
+ */
+export interface SlabBuilderParametersSchema {
+    /**
+     * Minimum size of the vacuum in layers or angstroms
+     */
+    min_vacuum_size?: number;
+    /**
+     * Whether to cleave in unit planes
+     */
+    in_unit_planes?: boolean;
+    /**
+     * Whether to reorient the lattice
+     */
+    reorient_lattice?: boolean;
+    /**
+     * Whether to symmetrize the slab
+     */
+    symmetrize?: boolean;
+}
+/** Schema dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json */
+/**
+ * Parameters for slab selection
+ */
+export interface SlabSelectorParametersSchema {
+    /**
+     * Defines a specific termination of a slab
+     */
+    termination?: {
+        /**
+         * Chemical elements at the termination
+         */
+        chemical_elements: string;
+        /**
+         * Space group symmetry designation for the termination
+         */
+        space_group_symmetry_label: string;
+    };
+}
 /** Schema dist/js/schema/material/consistency_check.json */
 /**
  * The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.

package/example/apse/materials/builders/slab/pymatgen/parameters.json

@@ -0,0 +1,6 @@
+{
+    "min_vacuum_size": 1,
+    "in_unit_planes": true,
+    "reorient_lattice": true,
+    "symmetrize": false
+}

package/example/material/builders/base/selector_parameters.json

@@ -0,0 +1,3 @@
+{
+    "default_index": 0
+}

package/example/material/builders/single_material/two_dimensional/slab/selector_parameters.json

@@ -0,0 +1,6 @@
+{
+    "termination": {
+        "chemical_elements": "C",
+        "space_group_symmetry_label": "P6/mmm"
+    }
+}

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2025.5.13-0",
+    "version": "2025.5.16-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",

package/schema/apse/materials/builders/slab/pymatgen/parameters.json

@@ -0,0 +1,33 @@
+{
+    "$id": "apse/materials/builders/slab/pymatgen/parameters",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Pymatgen Slab Generator Parameters Schema",
+    "description": "Parameters for the Pymatgen slab generator. https://github.com/materialsproject/pymatgen/blob/585bb673c4aa222669c4b0d72ffeec3dbf092630/pymatgen/core/surface.py#L1187",
+    "type": "object",
+    "properties": {
+        "min_vacuum_size": {
+            "description": "Minimum size of the vacuum in layers or angstroms",
+            "type": [
+                "integer",
+                "number"
+            ],
+            "minimum": 0,
+            "default": 1
+        },
+        "in_unit_planes": {
+            "description": "Whether to cleave in unit planes",
+            "type": "boolean",
+            "default": true
+        },
+        "reorient_lattice": {
+            "description": "Whether to reorient the lattice",
+            "type": "boolean",
+            "default": true
+        },
+        "symmetrize": {
+            "description": "Whether to symmetrize the slab",
+            "type": "boolean",
+            "default": true
+        }
+    }
+}

package/schema/material/builders/base/selector_parameters.json

@@ -0,0 +1,15 @@
+{
+    "$id": "material/builders/base/selector-parameters",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Base Selector Parameters Schema",
+    "description": "Base parameters for all builder selectors",
+    "type": "object",
+    "properties": {
+        "default_index": {
+            "description": "Default index for the selector",
+            "type": "integer",
+            "minimum": 0,
+            "default": 0
+        }
+    }
+}

package/schema/material/builders/single_material/two_dimensional/slab/builder_parameters.json

@@ -0,0 +1,12 @@
+{
+    "$id": "material/builders/single-material/two-dimensional/slab/builder-parameters",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Slab Builder Parameters Schema",
+    "description": "Parameters for the slab builder",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../../../../../apse/materials/builders/slab/pymatgen/parameters.json"
+        }
+    ]
+}

package/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json

@@ -0,0 +1,12 @@
+{
+    "$id": "material/builders/single-material/two-dimensional/slab/selector-parameters",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Slab Selector Parameters Schema",
+    "description": "Parameters for slab selection",
+    "type": "object",
+    "properties": {
+        "termination": {
+            "$ref": "../../../../../material/reusable/slab/termination.json"
+        }
+    }
+}

package/src/js/esse/JSONSchemasGenerator.ts

@@ -69,7 +69,17 @@ export default class JSONSchemasGenerator implements JSONSchemasGeneratorConfig
         const schemas = this.schemas.map((schema) => {
             console.log(`Resolving schema: ${schema.$id}`);
             const mergedSchema = skipMergeAllOff ? schema : mergeAllOf(schema, mergeAllOfConfig);
-            const idAsPath = mergedSchema.$id?.replace(/-/g, "_");
+            let idAsPath = mergedSchema.$id;
+            if (!idAsPath) {
+                throw new Error(`Schema ID is missing:
+                ${JSON.stringify(mergedSchema)}`);
+            }
+            const schemaHasDash = idAsPath.includes("-");
+            if (schemaHasDash) {
+                // replace dashes with underscores
+                idAsPath = idAsPath.replace(/-/g, "_");
+            }
+
             const fullPath = `${schemasFolder}/${idAsPath}.json`;
 
             fs.mkdirSync(path.dirname(fullPath), { recursive: true });

package/src/js/esse/utils.ts

@@ -16,12 +16,18 @@ export type JSONSchemaDefinition = JSONSchema7Definition;
  */
 export function parseIncludeReferenceStatements(filePath: string): JSONSchema {
     const jsonResolver = new JSONInclude();
-    const parsed = jsonResolver.parseIncludeStatements(filePath);
+    const parsed = jsonResolver.parseIncludeStatements(filePath) as JSONSchema;
     const dirPath = path.dirname(filePath);
+    // Store the original $id before dereferencing
+    const originalId = parsed.$id;
     let dereferenced = deref(parsed, { baseFolder: dirPath, removeIds: true });
     // handle circular references and use non-dereferenced source
     if (dereferenced instanceof Error && dereferenced.message === "Circular self reference") {
-        dereferenced = parsed as JSONSchema;
+        dereferenced = parsed;
+    }
+    // Restore the original $id after dereferencing
+    if (originalId) {
+        dereferenced.$id = originalId;
     }
     return dereferenced;
 }