@mat3ra/esse 2025.4.17-0 → 2025.4.22-0

package/dist/js/schema/properties_directory/structural/basis/atomic_coordinates.json

@@ -1,67 +1,34 @@
 {
     "$id": "properties-directory/structural/basis/atomic-coordinates",
-    "title": "atomic coordinates",
-    "description": "coordinates of atoms by ids, vector, unitless",
-    "type": "object",
-    "properties": {
-        "name": {
-            "enum": [
-                "atomic_coordinates"
-            ]
-        },
-        "values": {
-            "type": "array",
-            "items": {
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "atomic coordinates schema",
+    "description": "atomic coordinates schema",
+    "type": "array",
+    "items": {
+        "$schema": "http://json-schema.org/draft-07/schema#",
+        "title": "atomic coordinate schema",
+        "description": "coordinate of an atom",
+        "type": "object",
+        "required": [
+            "id",
+            "value"
+        ],
+        "properties": {
+            "value": {
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "atomic coordinate",
-                "description": "coordinates of atoms by ids, vector, unitless",
-                "type": "object",
-                "properties": {
-                    "id": {
-                        "type": "number"
-                    },
-                    "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": "coordinate 3d schema",
+                "type": "array",
+                "minItems": 3,
+                "maxItems": 3,
+                "description": "value of this entry",
+                "items": {
+                    "type": "number"
                 }
+            },
+            "id": {
+                "description": "integer id of this entry",
+                "type": "integer"
             }
-        },
-        "units": {
-            "enum": [
-                "km",
-                "m",
-                "cm",
-                "mm",
-                "um",
-                "nm",
-                "angstrom",
-                "a.u.",
-                "bohr",
-                "pm"
-            ]
         }
     }
 }

package/dist/js/schema/properties_directory/structural/basis/atomic_element.json

@@ -1,26 +1,21 @@
 {
     "$id": "properties-directory/structural/basis/atomic-element",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "atomic elements",
-    "description": "elements of atoms by ids, string, unitless",
+    "title": "atomic element schema",
+    "description": "chemical element of an atom according to the periodic table",
     "type": "object",
     "required": [
         "id",
         "value"
     ],
     "properties": {
-        "id": {
-            "type": "number"
-        },
         "value": {
-            "type": "string"
+            "type": "string",
+            "description": "value of this entry"
         },
-        "occurrence": {
-            "description": "Occurrence is for fractional occupations",
-            "type": "number"
-        },
-        "oxidationState": {
-            "type": "number"
+        "id": {
+            "description": "integer id of this entry",
+            "type": "integer"
         }
     }
 }

package/dist/js/schema/properties_directory/structural/basis/atomic_elements.json

@@ -0,0 +1,27 @@
+{
+    "$id": "properties-directory/structural/basis/atomic-elements",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "atomic elements schema",
+    "description": "atomic elements schema",
+    "type": "array",
+    "items": {
+        "$schema": "http://json-schema.org/draft-07/schema#",
+        "title": "atomic element schema",
+        "description": "chemical element of an atom according to the periodic table",
+        "type": "object",
+        "required": [
+            "id",
+            "value"
+        ],
+        "properties": {
+            "value": {
+                "type": "string",
+                "description": "value of this entry"
+            },
+            "id": {
+                "description": "integer id of this entry",
+                "type": "integer"
+            }
+        }
+    }
+}

package/dist/js/schema/properties_directory/structural/basis/atomic_label.json

@@ -1,19 +1,36 @@
 {
     "$id": "properties-directory/structural/basis/atomic-label",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "atomic label",
-    "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
+    "title": "atomic label schema",
+    "description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
     "type": "object",
+    "required": [
+        "id",
+        "value"
+    ],
     "properties": {
-        "id": {
-            "type": "number"
-        },
         "value": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "integer positive single digit",
-            "type": "integer",
-            "minimum": 1,
-            "maximum": 9
+            "anyOf": [
+                {
+                    "type": [
+                        "integer",
+                        "string",
+                        "number"
+                    ]
+                },
+                {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "integer positive single digit",
+                    "type": "integer",
+                    "minimum": 1,
+                    "maximum": 9
+                }
+            ],
+            "description": "value of this entry"
+        },
+        "id": {
+            "description": "integer id of this entry",
+            "type": "integer"
         }
     }
 }

package/dist/js/schema/properties_directory/structural/basis/atomic_labels.json

@@ -0,0 +1,42 @@
+{
+    "$id": "properties-directory/structural/basis/atomic-labels",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "atomic labels schema",
+    "description": "atomic labels schema",
+    "type": "array",
+    "items": {
+        "$schema": "http://json-schema.org/draft-07/schema#",
+        "title": "atomic label schema",
+        "description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
+        "type": "object",
+        "required": [
+            "id",
+            "value"
+        ],
+        "properties": {
+            "value": {
+                "anyOf": [
+                    {
+                        "type": [
+                            "integer",
+                            "string",
+                            "number"
+                        ]
+                    },
+                    {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "integer positive single digit",
+                        "type": "integer",
+                        "minimum": 1,
+                        "maximum": 9
+                    }
+                ],
+                "description": "value of this entry"
+            },
+            "id": {
+                "description": "integer id of this entry",
+                "type": "integer"
+            }
+        }
+    }
+}

package/dist/js/schema/properties_directory/structural/basis/bonds.json

@@ -13,9 +13,15 @@
                 "minItems": 2,
                 "maxItems": 2,
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "atomic ids",
+                "title": "array of ids",
                 "items": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "object with id",
+                    "description": "object containing integer id",
                     "type": "object",
+                    "required": [
+                        "id"
+                    ],
                     "properties": {
                         "id": {
                             "description": "integer id of this entry",

package/dist/js/schema/properties_directory/structural/basis/units_enum.json

@@ -0,0 +1,10 @@
+{
+    "$id": "properties-directory/structural/basis/units-enum",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "basis units enum",
+    "enum": [
+        "crystal",
+        "cartesian"
+    ],
+    "default": "crystal"
+}

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

@@ -9,75 +9,67 @@
     ],
     "properties": {
         "elements": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "atomic elements schema",
+            "description": "atomic elements schema",
             "type": "array",
             "items": {
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "atomic elements",
-                "description": "elements of atoms by ids, string, unitless",
+                "title": "atomic element schema",
+                "description": "chemical element of an atom according to the periodic table",
                 "type": "object",
                 "required": [
                     "id",
                     "value"
                 ],
                 "properties": {
-                    "id": {
-                        "type": "number"
-                    },
                     "value": {
-                        "type": "string"
+                        "type": "string",
+                        "description": "value of this entry"
                     },
-                    "occurrence": {
-                        "description": "Occurrence is for fractional occupations",
-                        "type": "number"
-                    },
-                    "oxidationState": {
-                        "type": "number"
+                    "id": {
+                        "description": "integer id of this entry",
+                        "type": "integer"
                     }
                 }
             }
         },
         "coordinates": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "atomic coordinates schema",
+            "description": "atomic coordinates schema",
             "type": "array",
             "items": {
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "atomic coordinate",
-                "description": "coordinates of atoms by ids, vector, unitless",
+                "title": "atomic coordinate schema",
+                "description": "coordinate of an atom",
                 "type": "object",
+                "required": [
+                    "id",
+                    "value"
+                ],
                 "properties": {
-                    "id": {
-                        "type": "number"
-                    },
                     "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
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "array of 3 boolean elements schema",
-                                "type": "array",
-                                "items": {
-                                    "type": "boolean"
-                                },
-                                "minItems": 3,
-                                "maxItems": 3
-                            }
-                        ]
+                        "title": "coordinate 3d schema",
+                        "type": "array",
+                        "minItems": 3,
+                        "maxItems": 3,
+                        "description": "value of this entry",
+                        "items": {
+                            "type": "number"
+                        }
+                    },
+                    "id": {
+                        "description": "integer id of this entry",
+                        "type": "integer"
                     }
                 }
             }
         },
         "units": {
-            "type": "string",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "basis units enum",
             "enum": [
                 "crystal",
                 "cartesian"
@@ -85,23 +77,42 @@
             "default": "crystal"
         },
         "labels": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "atomic labels schema",
+            "description": "atomic labels schema",
             "type": "array",
-            "default": [],
             "items": {
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "atomic label",
-                "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
+                "title": "atomic label schema",
+                "description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
                 "type": "object",
+                "required": [
+                    "id",
+                    "value"
+                ],
                 "properties": {
-                    "id": {
-                        "type": "number"
-                    },
                     "value": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "integer positive single digit",
-                        "type": "integer",
-                        "minimum": 1,
-                        "maximum": 9
+                        "anyOf": [
+                            {
+                                "type": [
+                                    "integer",
+                                    "string",
+                                    "number"
+                                ]
+                            },
+                            {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "integer positive single digit",
+                                "type": "integer",
+                                "minimum": 1,
+                                "maximum": 9
+                            }
+                        ],
+                        "description": "value of this entry"
+                    },
+                    "id": {
+                        "description": "integer id of this entry",
+                        "type": "integer"
                     }
                 }
             }

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

@@ -1,55 +1,30 @@
 {
     "$id": "properties-directory/structural/lattice/lattice-vectors",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "lattice explicit unit",
+    "title": "Lattice units schema",
     "type": "object",
-    "required": [
-        "a",
-        "b",
-        "c"
-    ],
+    "default": {
+        "length": "angstrom",
+        "angle": "degree"
+    },
     "properties": {
-        "alat": {
-            "description": "lattice parameter for fractional coordinates",
-            "type": "number",
-            "default": 1
-        },
-        "units": {
+        "length": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "lattice units length enum",
             "enum": [
                 "angstrom",
                 "bohr"
             ],
             "default": "angstrom"
         },
-        "a": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "array of 3 number elements schema",
-            "type": "array",
-            "minItems": 3,
-            "maxItems": 3,
-            "items": {
-                "type": "number"
-            }
-        },
-        "b": {
+        "angle": {
             "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "array of 3 number elements schema",
-            "type": "array",
-            "minItems": 3,
-            "maxItems": 3,
-            "items": {
-                "type": "number"
-            }
-        },
-        "c": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "array of 3 number elements schema",
-            "type": "array",
-            "minItems": 3,
-            "maxItems": 3,
-            "items": {
-                "type": "number"
-            }
+            "title": "lattice units angle enum",
+            "enum": [
+                "degree",
+                "radian"
+            ],
+            "default": "degree"
         }
     }
 }

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

@@ -0,0 +1,10 @@
+{
+    "$id": "properties-directory/structural/lattice/units/angle-enum",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "lattice units angle enum",
+    "enum": [
+        "degree",
+        "radian"
+    ],
+    "default": "degree"
+}

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

@@ -0,0 +1,10 @@
+{
+    "$id": "properties-directory/structural/lattice/units/length-enum",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "lattice units length enum",
+    "enum": [
+        "angstrom",
+        "bohr"
+    ],
+    "default": "angstrom"
+}

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

@@ -0,0 +1,10 @@
+{
+    "$id": "properties-directory/structural/lattice/vectors/units-enum",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "lattice vectors units enum",
+    "enum": [
+        "angstrom",
+        "bohr"
+    ],
+    "default": "angstrom"
+}

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"
         }
     }
 }