@mat3ra/esse 2025.4.15-0 → 2025.4.22-0

package/dist/js/schema/{core/abstract/3d_vector_basis.json → properties_directory/structural/lattice/vectors.json}

@@ -1,7 +1,7 @@
 {
-    "$id": "core/abstract/3d-vector-basis",
+    "$id": "properties-directory/structural/lattice/vectors",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "3 dimensional vector basis",
+    "title": "lattice vectors schema",
     "type": "object",
     "required": [
         "a",
@@ -11,7 +11,7 @@
     "properties": {
         "a": {
             "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "array of 3 number elements schema",
+            "title": "vector 3d schema",
             "type": "array",
             "minItems": 3,
             "maxItems": 3,
@@ -21,7 +21,7 @@
         },
         "b": {
             "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "array of 3 number elements schema",
+            "title": "vector 3d schema",
             "type": "array",
             "minItems": 3,
             "maxItems": 3,
@@ -31,13 +31,27 @@
         },
         "c": {
             "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "array of 3 number elements schema",
+            "title": "vector 3d schema",
             "type": "array",
             "minItems": 3,
             "maxItems": 3,
             "items": {
                 "type": "number"
             }
+        },
+        "alat": {
+            "description": "lattice parameter for fractional coordinates",
+            "type": "number",
+            "default": 1
+        },
+        "units": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "lattice vectors units enum",
+            "enum": [
+                "angstrom",
+                "bohr"
+            ],
+            "default": "angstrom"
         }
     }
 }

package/dist/js/schema/properties_directory/structural/lattice.json

@@ -5,17 +5,40 @@
     "type": "object",
     "required": [
         "a",
-        "alpha",
         "b",
-        "beta",
         "c",
-        "gamma",
-        "type"
+        "alpha",
+        "beta",
+        "gamma"
     ],
     "properties": {
+        "a": {
+            "description": "length of the first lattice vector",
+            "type": "number"
+        },
+        "b": {
+            "description": "length of the second lattice vector",
+            "type": "number"
+        },
+        "c": {
+            "description": "length of the third lattice vector",
+            "type": "number"
+        },
+        "alpha": {
+            "description": "angle between first and second lattice vector",
+            "type": "number"
+        },
+        "beta": {
+            "description": "angle between second and third lattice vector",
+            "type": "number"
+        },
+        "gamma": {
+            "description": "angle between first and third lattice vector",
+            "type": "number"
+        },
         "vectors": {
             "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "lattice explicit unit",
+            "title": "lattice vectors schema",
             "type": "object",
             "required": [
                 "a",
@@ -23,28 +46,9 @@
                 "c"
             ],
             "properties": {
-                "alat": {
-                    "description": "lattice parameter for fractional coordinates",
-                    "type": "number",
-                    "default": 1
-                },
-                "units": {
-                    "enum": [
-                        "km",
-                        "m",
-                        "cm",
-                        "mm",
-                        "um",
-                        "nm",
-                        "angstrom",
-                        "a.u.",
-                        "bohr",
-                        "pm"
-                    ]
-                },
                 "a": {
                     "$schema": "http://json-schema.org/draft-07/schema#",
-                    "title": "array of 3 number elements schema",
+                    "title": "vector 3d schema",
                     "type": "array",
                     "minItems": 3,
                     "maxItems": 3,
@@ -54,7 +58,7 @@
                 },
                 "b": {
                     "$schema": "http://json-schema.org/draft-07/schema#",
-                    "title": "array of 3 number elements schema",
+                    "title": "vector 3d schema",
                     "type": "array",
                     "minItems": 3,
                     "maxItems": 3,
@@ -64,13 +68,27 @@
                 },
                 "c": {
                     "$schema": "http://json-schema.org/draft-07/schema#",
-                    "title": "array of 3 number elements schema",
+                    "title": "vector 3d schema",
                     "type": "array",
                     "minItems": 3,
                     "maxItems": 3,
                     "items": {
                         "type": "number"
                     }
+                },
+                "alat": {
+                    "description": "lattice parameter for fractional coordinates",
+                    "type": "number",
+                    "default": 1
+                },
+                "units": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "lattice vectors units enum",
+                    "enum": [
+                        "angstrom",
+                        "bohr"
+                    ],
+                    "default": "angstrom"
                 }
             }
         },
@@ -97,6 +115,7 @@
             "default": "TRI"
         },
         "units": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
             "title": "Lattice units schema",
             "type": "object",
             "default": {
@@ -105,6 +124,8 @@
             },
             "properties": {
                 "length": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "lattice units length enum",
                     "enum": [
                         "angstrom",
                         "bohr"
@@ -112,6 +133,8 @@
                     "default": "angstrom"
                 },
                 "angle": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "lattice units angle enum",
                     "enum": [
                         "degree",
                         "radian"
@@ -119,30 +142,6 @@
                     "default": "degree"
                 }
             }
-        },
-        "a": {
-            "description": "length of the first lattice vector",
-            "type": "number"
-        },
-        "b": {
-            "description": "length of the second lattice vector",
-            "type": "number"
-        },
-        "c": {
-            "description": "length of the third lattice vector",
-            "type": "number"
-        },
-        "alpha": {
-            "description": "angle between first and second lattice vector",
-            "type": "number"
-        },
-        "beta": {
-            "description": "angle between second and third lattice vector",
-            "type": "number"
-        },
-        "gamma": {
-            "description": "angle between first and third lattice vector",
-            "type": "number"
         }
     }
 }

package/dist/js/schema/properties_directory/structural/magnetic_moments.json

@@ -14,35 +14,26 @@
             "$schema": "http://json-schema.org/draft-07/schema#",
             "title": "atomic vectors schema",
             "type": "array",
-            "description": "array of objects containing integer id each",
             "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "atomic vector schema",
+                "description": "object containing integer id and value each",
                 "type": "object",
+                "required": [
+                    "id",
+                    "value"
+                ],
                 "properties": {
                     "value": {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "vector schema",
-                        "oneOf": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "array of 3 number elements schema",
-                                "type": "array",
-                                "items": {
-                                    "type": "number"
-                                },
-                                "minItems": 3,
-                                "maxItems": 3
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "array of 3 boolean elements schema",
-                                "type": "array",
-                                "items": {
-                                    "type": "boolean"
-                                },
-                                "minItems": 3,
-                                "maxItems": 3
-                            }
-                        ]
+                        "title": "vector 3d schema",
+                        "type": "array",
+                        "minItems": 3,
+                        "maxItems": 3,
+                        "description": "value of this entry",
+                        "items": {
+                            "type": "number"
+                        }
                     },
                     "id": {
                         "description": "integer id of this entry",

package/dist/js/schema/properties_directory/structural/molecular_pattern.json

@@ -18,10 +18,16 @@
                     "atoms": {
                         "type": "array",
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "atomic ids",
+                        "title": "array of ids",
                         "description": "array of objects containing integer id each",
                         "items": {
                             "type": "object",
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "object with id",
+                            "description": "object containing integer id",
+                            "required": [
+                                "id"
+                            ],
                             "properties": {
                                 "isConnector": {
                                     "description": "whether atom connects to atoms outside of functional group.",
@@ -53,10 +59,16 @@
                     "atoms": {
                         "type": "array",
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "atomic ids",
+                        "title": "array of ids",
                         "description": "array of objects containing integer id each",
                         "items": {
                             "type": "object",
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "object with id",
+                            "description": "object containing integer id",
+                            "required": [
+                                "id"
+                            ],
                             "properties": {
                                 "isConnector": {
                                     "description": "whether atom connects to atoms outside of functional group.",
@@ -88,10 +100,16 @@
                     "atoms": {
                         "type": "array",
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "atomic ids",
+                        "title": "array of ids",
                         "description": "array of objects containing integer id each",
                         "items": {
                             "type": "object",
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "object with id",
+                            "description": "object containing integer id",
+                            "required": [
+                                "id"
+                            ],
                             "properties": {
                                 "isConnector": {
                                     "description": "whether atom connects to atoms outside of functional group.",

package/dist/js/schema/properties_directory/structural/patterns/functional_group.json

@@ -12,10 +12,16 @@
         "atoms": {
             "type": "array",
             "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "atomic ids",
+            "title": "array of ids",
             "description": "array of objects containing integer id each",
             "items": {
                 "type": "object",
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "object with id",
+                "description": "object containing integer id",
+                "required": [
+                    "id"
+                ],
                 "properties": {
                     "isConnector": {
                         "description": "whether atom connects to atoms outside of functional group.",

package/dist/js/schema/properties_directory/structural/patterns/ring.json

@@ -12,10 +12,16 @@
         "atoms": {
             "type": "array",
             "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "atomic ids",
+            "title": "array of ids",
             "description": "array of objects containing integer id each",
             "items": {
                 "type": "object",
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "object with id",
+                "description": "object containing integer id",
+                "required": [
+                    "id"
+                ],
                 "properties": {
                     "isConnector": {
                         "description": "whether atom connects to atoms outside of functional group.",

package/dist/js/schema/properties_directory/structural/patterns/special_bond.json

@@ -13,10 +13,16 @@
         "atoms": {
             "type": "array",
             "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "atomic ids",
+            "title": "array of ids",
             "description": "array of objects containing integer id each",
             "items": {
                 "type": "object",
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "object with id",
+                "description": "object containing integer id",
+                "required": [
+                    "id"
+                ],
                 "properties": {
                     "isConnector": {
                         "description": "whether atom connects to atoms outside of functional group.",