@mat3ra/esse 2025.4.17-0 → 2025.4.26-0

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

@@ -1,15 +1,29 @@
 {
     "$id": "properties-directory/structural/basis/atomic-label",
     "$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",
+    "allOf": [
+        {
+            "$ref": "../../../core/primitive/object_with_id_and_value.json"
+        }
+    ],
     "properties": {
-        "id": {
-            "type": "number"
-        },
         "value": {
-            "$ref": "../../../core/primitive/integer_positive_single_digit.json"
+            "anyOf": [
+                {
+                    "type": [
+                        "integer",
+                        "string",
+                        "number"
+                    ]
+                },
+                {
+                    "description": "Atomic label according to QE format. TODO: move to workflow context.",
+                    "$ref": "../../../core/primitive/integer_positive_single_digit.json"
+                }
+            ]
         }
     }
 }

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

@@ -0,0 +1,10 @@
+{
+    "$id": "properties-directory/structural/basis/atomic-labels",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "atomic labels schema",
+    "description": "atomic labels schema",
+    "type": "array",
+    "items": {
+        "$ref": "./atomic_label.json"
+    }
+}

package/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",
+    "allOf": [
+        {
+            "$ref": "../../../definitions/units.json#/coordinates_basis"
+        }
+    ]
+}

package/schema/properties_directory/structural/basis.json

@@ -5,31 +5,16 @@
     "type": "object",
     "properties": {
         "elements": {
-            "type": "array",
-            "items": {
-                "$ref": "basis/atomic_element.json"
-            }
+            "$ref": "./basis/atomic_elements.json"
         },
         "coordinates": {
-            "type": "array",
-            "items": {
-                "$ref": "basis/atomic_coordinate.json"
-            }
+            "$ref": "./basis/atomic_coordinates.json"
         },
         "units": {
-            "type": "string",
-            "enum": [
-                "crystal",
-                "cartesian"
-            ],
-            "default": "crystal"
+            "$ref": "basis/units_enum.json"
         },
         "labels": {
-            "type": "array",
-            "items": {
-                "$ref": "basis/atomic_label.json"
-            },
-            "default": []
+            "$ref": "./basis/atomic_labels.json"
         }
     },
     "required": [

package/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",
+    "allOf": [
+        {
+            "$ref": "../../../../definitions/units.json#/angle"
+        }
+    ]
+}

package/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",
+    "allOf": [
+        {
+            "$ref": "../../../../definitions/units.json#/length_atomic"
+        }
+    ]
+}

package/schema/properties_directory/structural/lattice/units.json

@@ -0,0 +1,18 @@
+{
+    "$id": "properties-directory/structural/lattice/lattice-vectors",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Lattice units schema",
+    "type": "object",
+    "properties": {
+        "length": {
+            "$ref": "./units/length_enum.json"
+        },
+        "angle": {
+            "$ref": "./units/angle_enum.json"
+        }
+    },
+    "default": {
+        "length": "angstrom",
+        "angle": "degree"
+    }
+}

package/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",
+    "allOf": [
+        {
+            "$ref": "../../../../definitions/units.json#/length_atomic"
+        }
+    ]
+}

package/schema/properties_directory/structural/lattice/vectors.json

@@ -0,0 +1,33 @@
+{
+    "$id": "properties-directory/structural/lattice/vectors",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "lattice vectors schema",
+    "type": "object",
+    "properties": {
+        "a": {
+            "description": "first vector",
+            "$ref": "../../../core/abstract/vector_3d.json"
+        },
+        "b": {
+            "description": "second vector",
+            "$ref": "../../../core/abstract/vector_3d.json"
+        },
+        "c": {
+            "description": "third vector",
+            "$ref": "../../../core/abstract/vector_3d.json"
+        },
+        "alat": {
+            "description": "lattice parameter for fractional coordinates",
+            "type": "number",
+            "default": 1
+        },
+        "units": {
+            "$ref": "./vectors/units_enum.json"
+        }
+    },
+    "required": [
+        "a",
+        "b",
+        "c"
+    ]
+}

package/schema/properties_directory/structural/lattice.json

@@ -3,16 +3,47 @@
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "lattice schema",
     "type": "object",
-    "allOf": [
-        {
-            "properties": {
-                "vectors": {
-                    "$ref": "lattice/lattice_vectors.json"
-                }
-            }
-        },
-        {
-            "$ref": "lattice/lattice_bravais.json"
+    "properties": {
+        "a": {
+            "description": "length of the first lattice vector",
+            "type": "number"
+        },
+        "b": {
+            "description": "length of the second lattice vector",
+            "type": "number"
+        },
+        "c": {
+            "description": "length of the third lattice vector",
+            "type": "number"
+        },
+        "alpha": {
+            "description": "angle between first and second lattice vector",
+            "type": "number"
+        },
+        "beta": {
+            "description": "angle between second and third lattice vector",
+            "type": "number"
+        },
+        "gamma": {
+            "description": "angle between first and third lattice vector",
+            "type": "number"
+        },
+        "vectors": {
+            "$ref": "./lattice/vectors.json"
+        },
+        "type": {
+            "$ref": "./lattice/type_enum.json"
+        },
+        "units": {
+            "$ref": "./lattice/units.json"
         }
+    },
+    "required": [
+        "a",
+        "b",
+        "c",
+        "alpha",
+        "beta",
+        "gamma"
     ]
 }

package/dist/js/example/core/abstract/3d_vector_basis.json

@@ -1,17 +0,0 @@
-{
-    "a": [
-        5,
-        0,
-        0
-    ],
-    "b": [
-        0,
-        5,
-        0
-    ],
-    "c": [
-        0,
-        0,
-        5
-    ]
-}

package/dist/js/example/core/primitive/3d_lattice.json

@@ -1,8 +0,0 @@
-{
-    "a": 5.14,
-    "alpha": 90,
-    "b": 5.14,
-    "beta": 90,
-    "c": 5.14,
-    "gamma": 90
-}

package/dist/js/example/properties_directory/structural/lattice/lattice_bravais.json

@@ -1,13 +0,0 @@
-{
-    "a": 5.14,
-    "alpha": 90,
-    "b": 5.14,
-    "beta": 90,
-    "c": 5.14,
-    "gamma": 90,
-    "type": "CUB",
-    "units": {
-        "angle": "degree",
-        "length": "angstrom"
-    }
-}

package/dist/js/schema/core/primitive/3d_lattice.json

@@ -1,40 +0,0 @@
-{
-    "$id": "core/primitive/3d-lattice",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "3 dimensional lattice schema",
-    "type": "object",
-    "required": [
-        "a",
-        "b",
-        "c",
-        "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"
-        }
-    }
-}

package/dist/js/schema/core/reusable/atomic_strings.json

@@ -1,19 +0,0 @@
-{
-    "$id": "core/reusable/atomic-strings",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "atomic strings vectors schema",
-    "description": "array of objects containing integer id each",
-    "type": "array",
-    "items": {
-        "type": "object",
-        "properties": {
-            "value": {
-                "type": "string"
-            },
-            "id": {
-                "description": "integer id of this entry",
-                "type": "integer"
-            }
-        }
-    }
-}

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

@@ -1,87 +0,0 @@
-{
-    "$id": "properties-directory/structural/lattice/lattice-bravais",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "lattice implicit schema",
-    "type": "object",
-    "required": [
-        "a",
-        "alpha",
-        "b",
-        "beta",
-        "c",
-        "gamma",
-        "type"
-    ],
-    "properties": {
-        "type": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "lattice type enum",
-            "type": "string",
-            "enum": [
-                "CUB",
-                "BCC",
-                "FCC",
-                "TET",
-                "MCL",
-                "ORC",
-                "ORCC",
-                "ORCF",
-                "ORCI",
-                "HEX",
-                "BCT",
-                "TRI",
-                "MCLC",
-                "RHL"
-            ],
-            "default": "TRI"
-        },
-        "units": {
-            "title": "Lattice units schema",
-            "type": "object",
-            "default": {
-                "length": "angstrom",
-                "angle": "degree"
-            },
-            "properties": {
-                "length": {
-                    "enum": [
-                        "angstrom",
-                        "bohr"
-                    ],
-                    "default": "angstrom"
-                },
-                "angle": {
-                    "enum": [
-                        "degree",
-                        "radian"
-                    ],
-                    "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/example/core/abstract/3d_vector_basis.json

@@ -1,17 +0,0 @@
-{
-    "a": [
-        5.0,
-        0.0,
-        0.0
-    ],
-    "b": [
-        0.0,
-        5.0,
-        0.0
-    ],
-    "c": [
-        0.0,
-        0.0,
-        5.0
-    ]
-}

package/example/core/primitive/3d_lattice.json

@@ -1,8 +0,0 @@
-{
-    "a": 5.14,
-    "alpha": 90.0,
-    "b": 5.14,
-    "beta": 90.0,
-    "c": 5.14,
-    "gamma": 90.0
-}

package/example/properties_directory/structural/lattice/lattice_bravais.json

@@ -1,13 +0,0 @@
-{
-    "a": 5.14,
-    "alpha": 90.0,
-    "b": 5.14,
-    "beta": 90.0,
-    "c": 5.14,
-    "gamma": 90.0,
-    "type": "CUB",
-    "units": {
-        "angle": "degree",
-        "length": "angstrom"
-    }
-}

package/schema/core/abstract/3d_vector_basis.json

@@ -1,25 +0,0 @@
-{
-    "$id": "core/abstract/3d-vector-basis",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "3 dimensional vector basis",
-    "type": "object",
-    "properties": {
-        "a": {
-            "description": "first vector",
-            "$ref": "../primitive/array_of_3_numbers.json"
-        },
-        "b": {
-            "description": "second vector",
-            "$ref": "../primitive/array_of_3_numbers.json"
-        },
-        "c": {
-            "description": "third vector",
-            "$ref": "../primitive/array_of_3_numbers.json"
-        }
-    },
-    "required": [
-        "a",
-        "b",
-        "c"
-    ]
-}

package/schema/core/primitive/3d_lattice.json

@@ -1,40 +0,0 @@
-{
-    "$id": "core/primitive/3d-lattice",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "3 dimensional lattice schema",
-    "type": "object",
-    "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"
-        }
-    },
-    "required": [
-        "a",
-        "b",
-        "c",
-        "alpha",
-        "beta",
-        "gamma"
-    ]
-}

package/schema/core/reusable/atomic_strings.json

@@ -1,17 +0,0 @@
-{
-    "$id": "core/reusable/atomic-strings",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "atomic strings vectors schema",
-    "allOf": [
-        {
-            "$ref": "../primitive/array_of_ids.json"
-        }
-    ],
-    "items": {
-        "properties": {
-            "value": {
-                "type": "string"
-            }
-        }
-    }
-}

package/schema/properties_directory/structural/lattice/lattice_bravais.json

@@ -1,36 +0,0 @@
-{
-    "$id": "properties-directory/structural/lattice/lattice-bravais",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "lattice implicit schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../../core/primitive/3d_lattice.json"
-        }
-    ],
-    "properties": {
-        "type": {
-            "description": "Bravais lattice type in short notation",
-            "$ref": "type_enum.json"
-        },
-        "units": {
-            "title": "Lattice units schema",
-            "type": "object",
-            "properties": {
-                "length": {
-                    "$ref": "../../../definitions/units.json#/length_atomic"
-                },
-                "angle": {
-                    "$ref": "../../../definitions/units.json#/angle"
-                }
-            },
-            "default": {
-                "length": "angstrom",
-                "angle": "degree"
-            }
-        }
-    },
-    "required": [
-        "type"
-    ]
-}

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

@@ -1,21 +0,0 @@
-{
-    "$id": "properties-directory/structural/lattice/lattice-vectors",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "lattice explicit unit",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../../core/abstract/3d_vector_basis.json"
-        }
-    ],
-    "properties": {
-        "alat": {
-            "description": "lattice parameter for fractional coordinates",
-            "type": "number",
-            "default": 1
-        },
-        "units": {
-            "$ref": "../../../definitions/units.json#/length_atomic"
-        }
-    }
-}