@mat3ra/esse 2025.5.13-0 → 2025.5.16-0

package/dist/js/esse/JSONSchemasGenerator.js

@@ -39,10 +39,18 @@ class JSONSchemasGenerator {
             resolvers: { defaultResolver: json_schema_merge_allof_1.default.options.resolvers.title },
         };
         const schemas = this.schemas.map((schema) => {
-            var _a;
             console.log(`Resolving schema: ${schema.$id}`);
             const mergedSchema = skipMergeAllOff ? schema : (0, json_schema_merge_allof_1.default)(schema, mergeAllOfConfig);
-            const idAsPath = (_a = mergedSchema.$id) === null || _a === void 0 ? void 0 : _a.replace(/-/g, "_");
+            let idAsPath = mergedSchema.$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_1.default.mkdirSync(path_1.default.dirname(fullPath), { recursive: true });
             fs_1.default.writeFileSync(fullPath, JSON.stringify(mergedSchema, null, 4), "utf8");

package/dist/js/esse/utils.js

@@ -17,11 +17,17 @@ function parseIncludeReferenceStatements(filePath) {
     const jsonResolver = new json_include_1.JSONInclude();
     const parsed = jsonResolver.parseIncludeStatements(filePath);
     const dirPath = path_1.default.dirname(filePath);
+    // Store the original $id before dereferencing
+    const originalId = parsed.$id;
     let dereferenced = (0, json_schema_deref_sync_1.default)(parsed, { baseFolder: dirPath, removeIds: true });
     // handle circular references and use non-dereferenced source
     if (dereferenced instanceof Error && dereferenced.message === "Circular self reference") {
         dereferenced = parsed;
     }
+    // Restore the original $id after dereferencing
+    if (originalId) {
+        dereferenced.$id = originalId;
+    }
     return dereferenced;
 }
 exports.parseIncludeReferenceStatements = parseIncludeReferenceStatements;

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

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

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

@@ -0,0 +1,33 @@
+{
+    "$id": "material/builders/single-material/two-dimensional/slab/builder-parameters",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Slab Builder Parameters Schema",
+    "description": "Parameters for the slab builder",
+    "type": "object",
+    "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/dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json

@@ -0,0 +1,31 @@
+{
+    "$id": "material/builders/single-material/two-dimensional/slab/selector-parameters",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Slab Selector Parameters Schema",
+    "description": "Parameters for slab selection",
+    "type": "object",
+    "properties": {
+        "termination": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Termination Schema",
+            "description": "Defines a specific termination of a slab",
+            "type": "object",
+            "required": [
+                "chemical_elements",
+                "space_group_symmetry_label"
+            ],
+            "properties": {
+                "chemical_elements": {
+                    "title": "Chemical Elements",
+                    "description": "Chemical elements at the termination",
+                    "type": "string"
+                },
+                "space_group_symmetry_label": {
+                    "title": "Space Group Symmetry Label",
+                    "description": "Space group symmetry designation for the termination",
+                    "type": "string"
+                }
+            }
+        }
+    }
+}