@mat3ra/esse 2025.4.17-0 → 2025.4.26-0

package/dist/js/types.js

@@ -1,5 +1,5 @@
 "use strict";
-/** Schema dist/js/schema/3pse/db/nist_jarvis/2024.3.13/atoms.json */
+/** Schema dist/js/schema/apse/db/nist_jarvis/2024.3.13/atoms.json */
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.Action = exports.Type = void 0;
 /**

package/example/core/abstract/vector_boolean_3d.json

@@ -0,0 +1,5 @@
+[
+    true,
+    false,
+    false
+]

package/example/properties_directory/structural/basis/atomic_coordinates.json

@@ -1,21 +1,18 @@
-{
-    "name": "atomic_coordinates",
-    "values": [
-        {
-            "id": 1,
-            "value": [
-                0,
-                0,
-                0
-            ]
-        },
-        {
-            "id": 2,
-            "value": [
-                0.25,
-                0.25,
-                0.25
-            ]
-        }
-    ]
-}
+[
+    {
+        "id": 1,
+        "value": [
+            0,
+            0,
+            0
+        ]
+    },
+    {
+        "id": 2,
+        "value": [
+            0.25,
+            0.25,
+            0.25
+        ]
+    }
+]

package/example/properties_directory/structural/basis/atomic_elements.json

@@ -0,0 +1,10 @@
+[
+    {
+        "id": 0,
+        "value": "Si"
+    },
+    {
+        "id": 1,
+        "value": "Si"
+    }
+]

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

@@ -0,0 +1,4 @@
+{
+    "id": 0,
+    "value": 3
+}

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

@@ -0,0 +1,10 @@
+[
+    {
+        "id": 0,
+        "value": "1"
+    },
+    {
+        "id": 1,
+        "value": 2
+    }
+]

package/example/properties_directory/structural/lattice.json

@@ -1,7 +1,17 @@
 {
-    "...": "include(lattice/lattice_bravais.json)",
     "name": "lattice",
+    "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"
+    },
     "vectors": {
-        "...": "include(lattice/lattice_vectors.json)"
+        "...": "include(lattice/vectors.json)"
     }
 }

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2025.4.17-0",
+    "version": "2025.4.26-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",
@@ -83,8 +83,8 @@
         "node": ">=14.0.0"
     },
     "lint-staged": {
-        "*.js": "eslint --cache --fix",
-        "*.{js,css}": "prettier --write"
+        "*.js,!dist/**/*": "eslint --cache --fix",
+        "*.{js,css},!dist/**/*": "prettier --write"
     },
     "exports": {
         "./dist/js/schema/*.json": "./dist/js/schema/*.json",

package/schema/{3pse → apse}/db/nist_jarvis/2024.3.13/atoms.json

@@ -1,5 +1,5 @@
 {
-    "$id": "3pse/db/nist-jarvis/2024.3.13/atoms",
+    "$id": "apse/db/nist-jarvis/2024.3.13/atoms",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "NIST JARVIS Atoms schema",
     "description": "NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571",

package/schema/{3pse → apse}/db/nist_jarvis/2024.3.13/db_entry.json

@@ -1,5 +1,5 @@
 {
-    "$id": "3pse/db/nist-jarvis/2024.3.13/db-entry",
+    "$id": "apse/db/nist-jarvis/2024.3.13/db-entry",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "NIST JARVIS db entry schema",
     "description": "NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571",

package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/atomic_positions.json

@@ -1,5 +1,5 @@
 {
-    "$id": "3pse/file/applications/espresso/7.2/pw.x/atomic-positions",
+    "$id": "apse/file/applications/espresso/7.2/pw.x/atomic-positions",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "atomic positions schema",
     "description": "https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1493",

package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/atomic_species.json

@@ -1,5 +1,5 @@
 {
-    "$id": "3pse/file/applications/espresso/7.2/pw.x/atomic-species",
+    "$id": "apse/file/applications/espresso/7.2/pw.x/atomic-species",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "atomic species schema",
     "type": "object",

package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/cell.json

@@ -1,5 +1,5 @@
 {
-    "$id": "3pse/file/applications/espresso/7.2/pw.x/cell",
+    "$id": "apse/file/applications/espresso/7.2/pw.x/cell",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "cell schema",
     "type": "object",

package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/cell_parameters.json

@@ -1,5 +1,5 @@
 {
-    "$id": "3pse/file/applications/espresso/7.2/pw.x/cell-parameters",
+    "$id": "apse/file/applications/espresso/7.2/pw.x/cell-parameters",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "cell parameters schema",
     "type": "object",

package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/control.json

@@ -1,5 +1,5 @@
 {
-    "$id": "3pse/file/applications/espresso/7.2/pw.x/control",
+    "$id": "apse/file/applications/espresso/7.2/pw.x/control",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "control schema",
     "type": "object",

package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/electrons.json

@@ -1,5 +1,5 @@
 {
-    "$id": "3pse/file/applications/espresso/7.2/pw.x/electrons",
+    "$id": "apse/file/applications/espresso/7.2/pw.x/electrons",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "electrons schema",
     "type": "object",

package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/hubbard.json

@@ -1,5 +1,5 @@
 {
-    "$id": "3pse/file/applications/espresso/7.2/pw.x/hubbard",
+    "$id": "apse/file/applications/espresso/7.2/pw.x/hubbard",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "hubbard schema",
     "type": "object",

package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/ions.json

@@ -1,5 +1,5 @@
 {
-    "$id": "3pse/file/applications/espresso/7.2/pw.x/ions",
+    "$id": "apse/file/applications/espresso/7.2/pw.x/ions",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "ions schema",
     "type": "object",

package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/k_points.json

@@ -1,5 +1,5 @@
 {
-    "$id": "3pse/file/applications/espresso/7.2/pw.x/k-points",
+    "$id": "apse/file/applications/espresso/7.2/pw.x/k-points",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "k points schema",
     "type": "object",

package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x/system.json

@@ -1,5 +1,5 @@
 {
-    "$id": "3pse/file/applications/espresso/7.2/pw.x/system",
+    "$id": "apse/file/applications/espresso/7.2/pw.x/system",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "system schema",
     "type": "object",

package/schema/{3pse → apse}/file/applications/espresso/7.2/pw.x.json

@@ -1,5 +1,5 @@
 {
-    "$id": "3pse/file/applications/espresso/7.2/pw.x",
+    "$id": "apse/file/applications/espresso/7.2/pw.x",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "pwx main schema",
     "additionalProperties": false,

package/schema/core/abstract/coordinate_3d.json

@@ -0,0 +1,10 @@
+{
+    "$id": "core/abstract/coordinate-3d",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "coordinate 3d schema",
+    "allOf": [
+        {
+            "$ref": "../primitive/array_of_3_numbers.json"
+        }
+    ]
+}

package/schema/core/abstract/{3d_tensor.json → matrix_3x3.json}

@@ -1,7 +1,7 @@
 {
-    "$id": "core/abstract/3d-tensor",
+    "$id": "core/abstract/matrix-3x3",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "3 dimensional tensor schema",
+    "title": "matrix 3x3 schema",
     "type": "array",
     "items": {
         "$ref": "../primitive/array_of_3_numbers.json"

package/schema/core/abstract/{point.json → vector_3d.json}

@@ -1,7 +1,7 @@
 {
-    "$id": "core/abstract/point",
+    "$id": "core/abstract/vector-3d",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "point schema",
+    "title": "vector 3d schema",
     "allOf": [
         {
             "$ref": "../primitive/array_of_3_numbers.json"

package/schema/core/abstract/{vector.json → vector_boolean_3d.json}

@@ -1,11 +1,8 @@
 {
-    "$id": "core/abstract/vector",
+    "$id": "core/abstract/vector-boolean-3d",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "vector schema",
+    "title": "vector boolean 3d schema",
     "oneOf": [
-        {
-            "$ref": "../primitive/array_of_3_numbers.json"
-        },
         {
             "$ref": "../primitive/array_of_3_booleans.json"
         }

package/schema/core/primitive/array_of_ids.json

@@ -1,16 +1,10 @@
 {
     "$id": "core/primitive/array-of-ids",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "atomic ids",
+    "title": "array of ids",
     "description": "array of objects containing integer id each",
     "type": "array",
     "items": {
-        "type": "object",
-        "properties": {
-            "id": {
-                "description": "integer id of this entry",
-                "type": "integer"
-            }
-        }
+        "$ref": "./object_with_id.json"
     }
 }

package/schema/core/primitive/object_with_id.json

@@ -0,0 +1,17 @@
+{
+    "$id": "core/primitive/object-with-id",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "object with id",
+    "description": "object containing integer id",
+    "type": "object",
+    "properties": {
+        "id": {
+            "description": "integer id of this entry",
+            "type": "integer"
+        }
+    },
+    "required": [
+        "id"
+    ]
+}
+

package/schema/core/primitive/object_with_id_and_value.json

@@ -0,0 +1,22 @@
+{
+    "$id": "core/primitive/object-with-id-and-value",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "object with id and value schema",
+    "description": "object containing integer id and value each",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "./object_with_id.json"
+        }
+    ],
+    "properties": {
+        "value": {
+            "description": "value of this entry"
+        }
+    },
+    "required": [
+        "id",
+        "value"
+    ]
+}
+

package/schema/core/reusable/atomic_string.json

@@ -0,0 +1,15 @@
+{
+    "$id": "core/reusable/atomic-string",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "atomic string schema",
+    "allOf": [
+        {
+            "$ref": "../primitive/object_with_id_and_value.json"
+        }
+    ],
+    "properties": {
+        "value": {
+            "type": "string"
+        }
+    }
+}

package/schema/core/reusable/atomic_vector.json

@@ -0,0 +1,15 @@
+{
+    "$id": "core/reusable/atomic-vector",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "atomic vector schema",
+    "allOf": [
+        {
+            "$ref": "../primitive/object_with_id_and_value.json"
+        }
+    ],
+    "properties": {
+        "value": {
+            "$ref": "../abstract/vector_3d.json"
+        }
+    }
+}

package/schema/core/reusable/atomic_vectors.json

@@ -3,17 +3,7 @@
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "atomic vectors schema",
     "type": "array",
-    "allOf": [
-        {
-            "$ref": "../primitive/array_of_ids.json"
-        }
-    ],
     "items": {
-        "type": "object",
-        "properties": {
-            "value": {
-                "$ref": "../abstract/vector.json"
-            }
-        }
+        "$ref": "./atomic_vector.json"
     }
 }

package/schema/core/reusable/band_gap.json

@@ -11,11 +11,11 @@
     "properties": {
         "kpointConduction": {
             "description": "kpoint inside conduction band in crystal coordinates",
-            "$ref": "../abstract/point.json"
+            "$ref": "../reusable/kpoint.json"
         },
         "kpointValence": {
             "description": "kpoint inside valence band in crystal coordinates",
-            "$ref": "../abstract/point.json"
+            "$ref": "../reusable/kpoint.json"
         },
         "eigenvalueConduction": {
             "description": "eigenvalue at k-point in conduction band",

package/schema/core/reusable/kpoint.json

@@ -0,0 +1,11 @@
+{
+    "$id": "core/abstract/kpoint",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "kpoint schema",
+    "description": "A k-point is a point in reciprocal space of a crystal.",
+    "allOf": [
+        {
+            "$ref": "../abstract/coordinate_3d.json"
+        }
+    ]
+}

package/schema/properties_directory/non-scalar/band_gaps.json

@@ -22,7 +22,7 @@
                 "type": "object",
                 "properties": {
                     "kpoint": {
-                        "$ref": "../../core/abstract/point.json"
+                        "$ref": "../../core/reusable/kpoint.json"
                     },
                     "weight": {
                         "type": "number"

package/schema/properties_directory/non-scalar/stress_tensor.json

@@ -5,7 +5,7 @@
     "type": "object",
     "properties": {
         "value": {
-            "$ref": "../../core/abstract/3d_tensor.json"
+            "$ref": "../../core/abstract/matrix_3x3.json"
         },
         "name": {
             "enum": [

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

@@ -0,0 +1,17 @@
+{
+    "$id": "properties-directory/structural/basis/atomic-constraint",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "atomic constraint schema",
+    "description": "constraint of atoms by ids, used to constraint the position etc.",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../../../core/primitive/object_with_id_and_value.json"
+        }
+    ],
+    "properties": {
+        "value": {
+            "$ref": "../../../core/abstract/vector_boolean_3d.json"
+        }
+    }
+}

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

@@ -1,17 +1,10 @@
 {
     "$id": "properties-directory/structural/basis/atomic-constraints",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "atomic constraints",
+    "title": "atomic constraints schema",
     "description": "atomic constraints schema",
-    "type": "object",
-    "properties": {
-        "name": {
-            "enum": [
-                "atomic_constraints"
-            ]
-        },
-        "values": {
-            "$ref": "../../../core/reusable/atomic_vectors.json"
-        }
+    "type": "array",
+    "items": {
+        "$ref": "./atomic_constraint.json"
     }
 }

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

@@ -0,0 +1,17 @@
+{
+    "$id": "properties-directory/structural/basis/atomic-constraints-property",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "atomic constraints property schema",
+    "description": "atomic constraints property schema (as stored in a database)",
+    "type": "object",
+    "properties": {
+        "name": {
+            "enum": [
+                "atomic_constraints"
+            ]
+        },
+        "values": {
+            "$ref": "./atomic_constraints.json"
+        }
+    }
+}

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

@@ -1,15 +1,17 @@
 {
     "$id": "properties-directory/structural/basis/atomic-coordinate",
     "$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",
+    "allOf": [
+        {
+            "$ref": "../../../core/primitive/object_with_id_and_value.json"
+        }
+    ],
     "properties": {
-        "id": {
-            "type": "number"
-        },
         "value": {
-            "$ref": "../../../core/abstract/vector.json"
+            "$ref": "../../../core/abstract/coordinate_3d.json"
         }
     }
 }

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

@@ -1,22 +1,10 @@
 {
     "$id": "properties-directory/structural/basis/atomic-coordinates",
-    "title": "atomic coordinates",
-    "description": "coordinates of atoms by ids, vector, unitless",
-    "type": "object",
-    "properties": {
-        "name": {
-            "enum": [
-                "atomic_coordinates"
-            ]
-        },
-        "values": {
-            "type": "array",
-            "items": {
-                "$ref": "atomic_coordinate.json"
-            }
-        },
-        "units": {
-            "$ref": "../../../definitions/units.json#/length"
-        }
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "atomic coordinates schema",
+    "description": "atomic coordinates schema",
+    "type": "array",
+    "items": {
+        "$ref": "./atomic_coordinate.json"
     }
 }

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

@@ -1,26 +1,11 @@
 {
     "$id": "properties-directory/structural/basis/atomic-element",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "atomic elements",
-    "description": "elements of atoms by ids, string, unitless",
-    "type": "object",
-    "properties": {
-        "id": {
-            "type": "number"
-        },
-        "value": {
-            "type": "string"
-        },
-        "occurrence": {
-            "description": "Occurrence is for fractional occupations",
-            "type": "number"
-        },
-        "oxidationState": {
-            "type": "number"
+    "title": "atomic element schema",
+    "description": "chemical element of an atom according to the periodic table",
+    "allOf": [
+        {
+            "$ref": "../../../core/reusable/atomic_string.json"
         }
-    },
-    "required": [
-        "id",
-        "value"
     ]
 }

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

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