npm - @mat3ra/esse - Versions diffs - 2025.5.17-1 → 2025.6.5-0 - Mend

@@ -0,0 +1,128 @@
+{
+    "_id": "LCthJ6E2QabYCZqf3",
+    "basis": {
+        "coordinates": [
+            {
+                "id": 1,
+                "value": [
+                    0,
+                    0,
+                    0
+                ]
+            },
+            {
+                "id": 2,
+                "value": [
+                    0.25,
+                    0.25,
+                    0.25
+                ]
+            }
+        ],
+        "elements": [
+            {
+                "id": 1,
+                "value": "Si"
+            },
+            {
+                "id": 2,
+                "value": "Si"
+            }
+        ],
+        "name": "basis",
+        "units": "crystal"
+    },
+    "createdAt": "2016-04-03T05:25:37.430Z",
+    "creator": {
+        "_id": "HtxACY2wX4b2hS8Rv",
+        "cls": "User",
+        "slug": "exadmin"
+    },
+    "derivedProperties": [
+        {
+            "name": "volume",
+            "units": "angstrom^3",
+            "value": 131.1
+        },
+        {
+            "name": "density",
+            "units": "g/cm^3",
+            "value": 2.33
+        },
+        {
+            "name": "symmetry",
+            "spaceGroupSymbol": "Fd-3m",
+            "tolerance": {
+                "units": "angstrom",
+                "value": 0.3
+            }
+        },
+        {
+            "degree": 10,
+            "name": "p-norm",
+            "value": 0.71
+        },
+        {
+            "element": "Si",
+            "name": "elemental_ratio",
+            "value": 0.71
+        },
+        {
+            "name": "inchi",
+            "value": ""
+        },
+        {
+            "name": "inchi_key",
+            "value": ""
+        }
+    ],
+    "exabyteId": "RKiswuxHKkF3uvLyA",
+    "formula": "Si",
+    "hash": "4ac3fa057e3530628eb1295c77110eaa",
+    "isDefault": false,
+    "isNonPeriodic": false,
+    "lattice": {
+        "name": "lattice",
+        "a": 5.14,
+        "alpha": 90,
+        "b": 5.14,
+        "beta": 90,
+        "c": 5.14,
+        "gamma": 90,
+        "type": "CUB",
+        "units": {
+            "angle": "degree",
+            "length": "angstrom"
+        },
+        "vectors": {
+            "a": [
+                5,
+                0.000121312,
+                0.000131415
+            ],
+            "alat": 1,
+            "b": [
+                0.000121312,
+                5,
+                0.000121314
+            ],
+            "c": [
+                0.000121313,
+                0.000121312,
+                5
+            ],
+            "units": "angstrom"
+        }
+    },
+    "name": "Silicon FCC",
+    "owner": {
+        "_id": "HtxACY2wX4b2hS8Rv",
+        "cls": "Account",
+        "slug": "exabyte"
+    },
+    "scaledHash": "5bd4eb168e3530628eb1295d88221cbb",
+    "schemaVersion": "0.2.0",
+    "slug": "silicon-fcc",
+    "unitCellFormula": "Si2",
+    "updatedAt": "2016-04-04T17:58:42.867Z"
+}

@@ -64,6 +64,7 @@ class JSONInclude {
      */
     parseIncludeStatements(filePath) {
         const data = (0, common_1.safeParseJSON)(fs_1.default.readFileSync(filePath, "utf8"));
+        console.log("Parsing file: ", filePath);
         if (settings_1.OBJECT_ONLY && !(0, common_1.isInstanceOf)(data, "Object")) {
             throw new Error("The JSON file being included should always be a dict rather than a list");
         }

@@ -12,15 +12,15 @@
                 "number"
             ],
             "minimum": 0,
-            "default": 1
+            "default": 0
         },
         "in_unit_planes": {
-            "description": "Whether to cleave in unit planes",
+            "description": "Whether to use unit planes for the vacuum and slab size",
             "type": "boolean",
             "default": true
         },
         "reorient_lattice": {
-            "description": "Whether to reorient the lattice",
+            "description": "Whether to reorient the lattice to have c vector along the z-axis",
             "type": "boolean",
             "default": true
         },

@@ -0,0 +1,11 @@
+{
+    "$id": "core/primitive/array-of-3-integers",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "array of 3 integer elements schema",
+    "type": "array",
+    "minItems": 3,
+    "maxItems": 3,
+    "items": {
+        "type": "integer"
+    }
+}

@@ -0,0 +1,12 @@
+{
+    "$id": "core/reusable/axis-enum",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Axis Enum",
+    "type": "string",
+    "description": "Enum for axis types",
+    "enum": [
+        "x",
+        "y",
+        "z"
+    ]
+}

@@ -0,0 +1,24 @@
+{
+    "$id": "core/reusable/coordinate-conditions/base",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Coordinate Condition Schema",
+    "description": "Base interface for coordinate shape filters",
+    "type": "object",
+    "required": [
+        "shape"
+    ],
+    "properties": {
+        "shape": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Coordinate Shape Enum",
+            "type": "string",
+            "enum": [
+                "cylinder",
+                "sphere",
+                "box",
+                "triangular_prism",
+                "plane"
+            ]
+        }
+    }
+}

@@ -0,0 +1,19 @@
+{
+    "matrix": [
+        [
+            2,
+            0,
+            0
+        ],
+        [
+            0,
+            2,
+            0
+        ],
+        [
+            0,
+            0,
+            2
+        ]
+    ]
+}

@mat3ra/esse 2025.5.17-1 → 2025.6.5-0