@mat3ra/esse 2026.5.18-2 → 2026.5.27-0

package/dist/js/esse/JSONSchemasGenerator.d.ts

@@ -1,4 +1,5 @@
-import { JSONSchema, JSONSchemaWithPath } from "./utils";
+import { JSONSchemaWithPath } from "./server/utils";
+import type { JSONSchema } from "./utils";
 interface JSONSchemasGeneratorConfig {
     schemasDir: string;
     examplesDir?: string;

package/dist/js/esse/JSONSchemasGenerator.js

@@ -8,8 +8,8 @@ const fs_1 = __importDefault(require("fs"));
 const js_yaml_1 = __importDefault(require("js-yaml"));
 const json_schema_merge_allof_1 = __importDefault(require("json-schema-merge-allof"));
 const path_1 = __importDefault(require("path"));
+const utils_1 = require("./server/utils");
 const settings_1 = require("./settings");
-const utils_1 = require("./utils");
 const DEFAULT_CONFIG = {
     schemasDir: settings_1.SCHEMAS_DIR,
     examplesDir: settings_1.EXAMPLES_DIR,

package/dist/js/esse/JSONSchemasInterface.d.ts

@@ -1,4 +1,4 @@
-import { JSONSchema } from "./utils";
+import { type JSONSchema } from "./utils";
 export type JSONSchemasInterfaceQuery = {
     [key in keyof JSONSchema]: {
         $regex: string;

package/dist/js/esse/JSONSchemasInterface.js

@@ -66,5 +66,5 @@ class JSONSchemasInterface {
         return patchedSchema;
     }
 }
-JSONSchemasInterface.schemasCache = new Map();
 exports.default = JSONSchemasInterface;
+JSONSchemasInterface.schemasCache = new Map();

package/dist/js/esse/JSONSchemasInterfaceServer.js

@@ -3,7 +3,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.readSchemaFolderSync = readSchemaFolderSync;
+exports.readSchemaFolderSync = void 0;
 const fs_1 = __importDefault(require("fs"));
 const path_1 = __importDefault(require("path"));
 const filesystem_1 = require("../utils/filesystem");
@@ -19,6 +19,7 @@ function readSchemaFolderSync(folderPath) {
     });
     return schemas;
 }
+exports.readSchemaFolderSync = readSchemaFolderSync;
 class JSONSchemasInterfaceServer extends JSONSchemasInterface_1.default {
     static setSchemaFolder(schemaFolder) {
         if (this.schemaFolder !== schemaFolder) {
@@ -41,5 +42,5 @@ class JSONSchemasInterfaceServer extends JSONSchemasInterface_1.default {
         return super.getSchemaById(schemaId);
     }
 }
-JSONSchemasInterfaceServer.schemaFolder = path_1.default.resolve(__dirname, "./../schema");
 exports.default = JSONSchemasInterfaceServer;
+JSONSchemasInterfaceServer.schemaFolder = path_1.default.resolve(__dirname, "./../schema");

package/dist/js/esse/schemaUtils.d.ts

@@ -1,4 +1,4 @@
-import { JSONSchema, JSONSchemaDefinition } from "./utils";
+import type { JSONSchema, JSONSchemaDefinition } from "./utils";
 export type MapSchema = (prop: JSONSchemaDefinition) => JSONSchemaDefinition | undefined;
 export declare function mapObjectDeep(object: JSONSchemaDefinition, mapValue: MapSchema): JSONSchema;
 export declare function mapObjectDeep(object: JSONSchemaDefinition[], mapValue: MapSchema): JSONSchema[];

package/dist/js/esse/schemaUtils.js

@@ -1,6 +1,6 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.mapObjectDeep = mapObjectDeep;
+exports.mapObjectDeep = void 0;
 function mapObjectDeep(object, mapValue) {
     if (typeof object !== "object" || object === null) {
         return object;
@@ -14,3 +14,4 @@ function mapObjectDeep(object, mapValue) {
     });
     return Object.fromEntries(entries);
 }
+exports.mapObjectDeep = mapObjectDeep;

package/dist/js/esse/server/utils.d.ts

@@ -0,0 +1,12 @@
+import type { JSONSchema } from "../utils";
+export interface JSONSchemaWithPath {
+    data: JSONSchema;
+    path: string;
+}
+/**
+ * Resolves `include` and `$ref` statements.
+ * @param filePath {String} file to parse.
+ */
+export declare function parseIncludeReferenceStatements(filePath: string): JSONSchema;
+export declare function parseIncludeReferenceStatementsByDir(dirPath: string, wrapInDataAndPath: true): JSONSchemaWithPath[];
+export declare function parseIncludeReferenceStatementsByDir(dirPath: string, wrapInDataAndPath?: false): JSONSchema[];

package/dist/js/esse/server/utils.js

@@ -0,0 +1,68 @@
+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.parseIncludeReferenceStatementsByDir = exports.parseIncludeReferenceStatements = void 0;
+/**
+ * Server-side schema parsing utilities.
+ *
+ * Use this module only in Node/server contexts where the filesystem is available.
+ * It walks directories and reads JSON schema files from disk; do not import it in
+ * browser bundles.
+ */
+// @ts-ignore
+const json_schema_deref_sync_1 = __importDefault(require("json-schema-deref-sync"));
+const path_1 = __importDefault(require("path"));
+const json_include_1 = require("../../json_include");
+const filesystem_1 = require("../../utils/filesystem");
+/**
+ * Resolves `include` and `$ref` statements.
+ * @param filePath {String} file to parse.
+ */
+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;
+/**
+ * Resolves `include` and `$ref` statements for all the JSON files inside a given directory.
+ * @param dirPath directory to parse.
+ */
+function parseIncludeReferenceStatementsByDir(dirPath, wrapInDataAndPath = false) {
+    const schemas = [];
+    const schemasWithPath = [];
+    const topDir = path_1.default.resolve(__dirname, "../../../../");
+    (0, filesystem_1.walkDirSync)(dirPath, (filePath) => {
+        if (filePath.endsWith(".json")) {
+            const config = parseIncludeReferenceStatements(filePath);
+            if (wrapInDataAndPath) {
+                const _path = path_1.default.join(
+                // remove leading slashes and "example" from path
+                path_1.default
+                    .dirname(filePath)
+                    .replace(path_1.default.join(topDir, "example"), "")
+                    .replace(/^\/+/, ""), path_1.default.basename(filePath).replace(".json", ""));
+                schemasWithPath.push({ data: config, path: _path });
+            }
+            else {
+                schemas.push(config);
+            }
+        }
+    });
+    return wrapInDataAndPath ? schemasWithPath : schemas;
+}
+exports.parseIncludeReferenceStatementsByDir = parseIncludeReferenceStatementsByDir;

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

@@ -1,16 +1,5 @@
 import { JSONSchema7, JSONSchema7Definition } from "json-schema";
 export type JSONSchema = JSONSchema7;
 export type JSONSchemaDefinition = JSONSchema7Definition;
-/**
- * Resolves `include` and `$ref` statements.
- * @param filePath {String} file to parse.
- */
-export declare function parseIncludeReferenceStatements(filePath: string): JSONSchema;
-export interface JSONSchemaWithPath {
-    data: JSONSchema;
-    path: string;
-}
-export declare function parseIncludeReferenceStatementsByDir(dirPath: string, wrapInDataAndPath: true): JSONSchemaWithPath[];
-export declare function parseIncludeReferenceStatementsByDir(dirPath: string, wrapInDataAndPath?: false): JSONSchema[];
 export declare function applyPatchWithDotNotation(target: Record<string, unknown>, path: string, patchValue: unknown): void;
 export declare function applyPatchTree(schema: Record<string, unknown>, patchNode: Record<string, unknown>, pathPrefix: string[]): void;

package/dist/js/esse/utils.js

@@ -1,65 +1,6 @@
 "use strict";
-var __importDefault = (this && this.__importDefault) || function (mod) {
-    return (mod && mod.__esModule) ? mod : { "default": mod };
-};
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.parseIncludeReferenceStatements = parseIncludeReferenceStatements;
-exports.parseIncludeReferenceStatementsByDir = parseIncludeReferenceStatementsByDir;
-exports.applyPatchWithDotNotation = applyPatchWithDotNotation;
-exports.applyPatchTree = applyPatchTree;
-// @ts-ignore
-const json_schema_deref_sync_1 = __importDefault(require("json-schema-deref-sync"));
-const path_1 = __importDefault(require("path"));
-const json_include_1 = require("../json_include");
-const filesystem_1 = require("../utils/filesystem");
-/**
- * Resolves `include` and `$ref` statements.
- * @param filePath {String} file to parse.
- */
-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;
-}
-/**
- * Resolves `include` and `$ref` statements for all the JSON files inside a given directory.
- * @param dirPath directory to parse.
- */
-function parseIncludeReferenceStatementsByDir(dirPath, wrapInDataAndPath = false) {
-    const schemas = [];
-    const schemasWithPath = [];
-    const topDir = path_1.default.resolve(__dirname, "../../../");
-    (0, filesystem_1.walkDirSync)(dirPath, (filePath) => {
-        if (filePath.endsWith(".json")) {
-            const config = parseIncludeReferenceStatements(filePath);
-            if (wrapInDataAndPath) {
-                const _path = path_1.default.join(
-                // remove leading slashes and "example" from path
-                path_1.default
-                    .dirname(filePath)
-                    .replace(path_1.default.join(topDir, "example"), "")
-                    .replace(/^\/+/, ""), path_1.default.basename(filePath).replace(".json", ""));
-                schemasWithPath.push({ data: config, path: _path });
-            }
-            else {
-                schemas.push(config);
-            }
-        }
-    });
-    return wrapInDataAndPath ? schemasWithPath : schemas;
-}
+exports.applyPatchTree = exports.applyPatchWithDotNotation = void 0;
 function isPlainObject(value) {
     return value !== null && typeof value === "object" && !Array.isArray(value);
 }
@@ -87,6 +28,7 @@ function applyPatchWithDotNotation(target, path, patchValue) {
     }
     // If existingValue is undefined, we skip;
 }
+exports.applyPatchWithDotNotation = applyPatchWithDotNotation;
 function applyPatchTree(schema, patchNode, pathPrefix) {
     Object.entries(patchNode).forEach(([key, value]) => {
         if (key.includes(".")) {
@@ -107,3 +49,4 @@ function applyPatchTree(schema, patchNode, pathPrefix) {
         }
     });
 }
+exports.applyPatchTree = applyPatchTree;

package/dist/js/example/job.json

@@ -80,6 +80,7 @@
                     "name": "espresso",
                     "shortName": "qe",
                     "summary": "Quantum Espresso",
+                    "build": "GNU",
                     "version": "6.3",
                     "hasAdvancedComputeOptions": true,
                     "isUsingMaterial": true
@@ -93,7 +94,8 @@
                         "type": "pseudopotential"
                     },
                     "subtype": "gga",
-                    "type": "dft"
+                    "type": "dft",
+                    "functional": "pbe"
                 },
                 "name": "Band Structure",
                 "properties": [
@@ -105,23 +107,23 @@
                             "name": "espresso",
                             "shortName": "qe",
                             "summary": "Quantum Espresso",
+                            "build": "GNU",
                             "version": "6.3",
                             "hasAdvancedComputeOptions": true,
                             "isUsingMaterial": true
                         },
                         "compute": null,
                         "executable": {
+                            "name": "pw.x",
+                            "applicationName": "pw.x",
+                            "applicationVersion": "7.0",
                             "advancedComputeOptions": true,
-                            "applicationId": [
-                                "eaJepm4AWfqpaCw59"
-                            ],
                             "isDefault": true,
                             "monitors": [
                                 {
                                     "name": "standard_output"
                                 }
                             ],
-                            "name": "pw.x",
                             "postProcessors": [],
                             "preProcessors": [],
                             "results": [
@@ -131,20 +133,39 @@
                             ]
                         },
                         "flavor": {
-                            "executableId": "4987JFJ3kKbwvFSG7",
+                            "name": "pw_scf",
+                            "executableName": "pw.x",
+                            "applicationName": "pw.x",
+                            "applicationVersion": "7.0",
                             "input": [
                                 {
+                                    "name": "in.scf",
                                     "templateId": "dJ7HYz5pQ4AuN5qc9"
                                 }
                             ],
-                            "name": "pw_scf"
+                            "postProcessors": [],
+                            "preProcessors": [],
+                            "monitors": [],
+                            "results": []
                         },
                         "flowchartId": "execution",
                         "head": true,
                         "input": [
                             {
-                                "content": "K_POINTS automatic\n2 2 2 0 0 0",
-                                "name": "pw_scf.in"
+                                "template": {
+                                    "name": "kpoints_grid",
+                                    "executableName": "pw.x",
+                                    "applicationName": "pw.x",
+                                    "applicationVersion": "7.0",
+                                    "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
+                                    "contextProviders": [
+                                        {
+                                            "name": "KGridManagerMixin"
+                                        }
+                                    ]
+                                },
+                                "rendered": "K_POINTS automatic\n2 2 2 0 0 0",
+                                "isManuallyChanged": false
                             }
                         ],
                         "monitors": [
@@ -165,11 +186,13 @@
                             }
                         ],
                         "status": "idle",
-                        "type": "execution"
+                        "type": "execution",
+                        "context": []
                     }
                 ]
             }
         ],
+        "workflows": [],
         "tags": [
             "workflow"
         ],
@@ -178,7 +201,11 @@
                 "_id": "LCthJ6E2QabYCZqf4",
                 "flowchartId": "05c362dc27ff1bb98d16fd60",
                 "type": "subworkflow",
-                "name": "subworkflow unit"
+                "name": "subworkflow unit",
+                "preProcessors": [],
+                "postProcessors": [],
+                "monitors": [],
+                "results": []
             }
         ]
     }

package/dist/js/example/material.json

@@ -124,5 +124,11 @@
     "schemaVersion": "0.2.0",
     "slug": "silicon-fcc",
     "unitCellFormula": "Si2",
-    "updatedAt": "2016-04-04T17:58:42.867Z"
+    "updatedAt": "2016-04-04T17:58:42.867Z",
+    "metadata": {
+        "boundaryConditions": {
+            "type": "pbc",
+            "offset": 0
+        }
+    }
 }

package/dist/js/example/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json

@@ -129,7 +129,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     },
                     "miller_indices": [
                         0,
@@ -272,7 +278,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     }
                 }
             ],
@@ -407,7 +419,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     },
                     "miller_indices": [
                         0,
@@ -550,7 +568,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     }
                 }
             ],
@@ -685,7 +709,13 @@
                 "schemaVersion": "0.2.0",
                 "slug": "silicon-fcc",
                 "unitCellFormula": "Si2",
-                "updatedAt": "2016-04-04T17:58:42.867Z"
+                "updatedAt": "2016-04-04T17:58:42.867Z",
+                "metadata": {
+                    "boundaryConditions": {
+                        "type": "pbc",
+                        "offset": 0
+                    }
+                }
             }
         }
     ],

package/dist/js/example/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json

@@ -129,7 +129,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     },
                     "miller_indices": [
                         0,
@@ -272,7 +278,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     }
                 }
             ],
@@ -407,7 +419,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     },
                     "miller_indices": [
                         0,
@@ -550,7 +568,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     }
                 }
             ],

package/dist/js/example/materials_category/defective_structures/two_dimensional/adatom/configuration.json

@@ -129,7 +129,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     },
                     "miller_indices": [
                         0,
@@ -272,7 +278,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     }
                 }
             ],
@@ -405,7 +417,13 @@
                 "schemaVersion": "0.2.0",
                 "slug": "silicon-fcc",
                 "unitCellFormula": "Si2",
-                "updatedAt": "2016-04-04T17:58:42.867Z"
+                "updatedAt": "2016-04-04T17:58:42.867Z",
+                "metadata": {
+                    "boundaryConditions": {
+                        "type": "pbc",
+                        "offset": 0
+                    }
+                }
             },
             "coordinate": [
                 0.5,
@@ -545,7 +563,13 @@
                 "schemaVersion": "0.2.0",
                 "slug": "silicon-fcc",
                 "unitCellFormula": "Si2",
-                "updatedAt": "2016-04-04T17:58:42.867Z"
+                "updatedAt": "2016-04-04T17:58:42.867Z",
+                "metadata": {
+                    "boundaryConditions": {
+                        "type": "pbc",
+                        "offset": 0
+                    }
+                }
             }
         }
     ],

package/dist/js/example/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json

@@ -129,7 +129,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     },
                     "miller_indices": [
                         0,
@@ -272,7 +278,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     }
                 }
             ],
@@ -407,7 +419,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     },
                     "miller_indices": [
                         0,
@@ -550,7 +568,13 @@
                         "schemaVersion": "0.2.0",
                         "slug": "silicon-fcc",
                         "unitCellFormula": "Si2",
-                        "updatedAt": "2016-04-04T17:58:42.867Z"
+                        "updatedAt": "2016-04-04T17:58:42.867Z",
+                        "metadata": {
+                            "boundaryConditions": {
+                                "type": "pbc",
+                                "offset": 0
+                            }
+                        }
                     }
                 }
             ],
@@ -685,7 +709,13 @@
                 "schemaVersion": "0.2.0",
                 "slug": "silicon-fcc",
                 "unitCellFormula": "Si2",
-                "updatedAt": "2016-04-04T17:58:42.867Z"
+                "updatedAt": "2016-04-04T17:58:42.867Z",
+                "metadata": {
+                    "boundaryConditions": {
+                        "type": "pbc",
+                        "offset": 0
+                    }
+                }
             }
         }
     ],