@mat3ra/esse 2024.12.19-1 → 2025.4.3-0

package/dist/js/schema/material/consistency_check.json

@@ -0,0 +1,40 @@
+{
+    "$id": "material/consistency-check",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "material consistency check schema",
+    "type": "object",
+    "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
+    "required": [
+        "key",
+        "name",
+        "severity",
+        "message"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "enum": [
+                "default",
+                "atomsTooClose",
+                "atomsOverlap"
+            ],
+            "description": "Name of the consistency check that is performed, which is listed in an enum."
+        },
+        "key": {
+            "type": "string",
+            "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
+        },
+        "severity": {
+            "enum": [
+                "info",
+                "warning",
+                "error"
+            ],
+            "description": "Severity level of the problem, which is used in UI to differentiate."
+        },
+        "message": {
+            "type": "string",
+            "description": "Message generated by the consistency check describing the problem."
+        }
+    }
+}

package/dist/js/schema/material.json

@@ -53,20 +53,6 @@
                         }
                     }
                 },
-                "labels": {
-                    "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
-                    "type": "array",
-                    "items": {
-                        "properties": {
-                            "id": {
-                                "type": "number"
-                            },
-                            "value": {
-                                "type": "number"
-                            }
-                        }
-                    }
-                },
                 "coordinates": {
                     "type": "array",
                     "items": {
@@ -107,49 +93,32 @@
                         }
                     }
                 },
-                "name": {
-                    "type": "string"
-                },
                 "units": {
-                    "type": "string"
+                    "type": "string",
+                    "enum": [
+                        "crystal",
+                        "cartesian"
+                    ],
+                    "default": "crystal"
                 },
-                "bonds": {
-                    "$schema": "http://json-schema.org/draft-07/schema#",
-                    "title": "bonds schema",
+                "labels": {
                     "type": "array",
-                    "uniqueItems": true,
+                    "default": [],
                     "items": {
+                        "$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.",
                         "type": "object",
                         "properties": {
-                            "atomPair": {
-                                "description": "indices of the two connected atoms",
-                                "type": "array",
-                                "minItems": 2,
-                                "maxItems": 2,
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "atomic ids",
-                                "items": {
-                                    "type": "object",
-                                    "properties": {
-                                        "id": {
-                                            "description": "integer id of this entry",
-                                            "type": "integer"
-                                        }
-                                    }
-                                }
+                            "id": {
+                                "type": "number"
                             },
-                            "bondType": {
-                                "type": "string",
-                                "enum": [
-                                    "single",
-                                    "double",
-                                    "triple",
-                                    "quadruple",
-                                    "aromatic",
-                                    "tautomeric",
-                                    "dative",
-                                    "other"
-                                ]
+                            "value": {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "integer positive single digit",
+                                "type": "integer",
+                                "minimum": 1,
+                                "maximum": 9
                             }
                         }
                     }
@@ -170,11 +139,6 @@
                 "type"
             ],
             "properties": {
-                "name": {
-                    "enum": [
-                        "lattice"
-                    ]
-                },
                 "vectors": {
                     "$schema": "http://json-schema.org/draft-07/schema#",
                     "title": "lattice explicit unit",
@@ -194,15 +158,14 @@
                             "enum": [
                                 "km",
                                 "m",
-                                "pm",
+                                "cm",
+                                "mm",
+                                "um",
                                 "nm",
                                 "angstrom",
                                 "a.u.",
                                 "bohr",
-                                "fractional",
-                                "crystal",
-                                "cartesian",
-                                "alat"
+                                "pm"
                             ]
                         },
                         "a": {
@@ -239,7 +202,7 @@
                 },
                 "type": {
                     "$schema": "http://json-schema.org/draft-07/schema#",
-                    "title": "lattice type schema",
+                    "title": "lattice type enum",
                     "type": "string",
                     "enum": [
                         "CUB",
@@ -256,24 +219,30 @@
                         "TRI",
                         "MCLC",
                         "RHL"
-                    ]
+                    ],
+                    "default": "TRI"
                 },
                 "units": {
+                    "title": "Lattice units schema",
                     "type": "object",
+                    "default": {
+                        "length": "angstrom",
+                        "angle": "degree"
+                    },
                     "properties": {
                         "length": {
-                            "type": "string",
                             "enum": [
                                 "angstrom",
                                 "bohr"
-                            ]
+                            ],
+                            "default": "angstrom"
                         },
                         "angle": {
-                            "type": "string",
                             "enum": [
                                 "degree",
                                 "radian"
-                            ]
+                            ],
+                            "default": "degree"
                         }
                     }
                 },
@@ -572,22 +541,11 @@
             "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
             "type": "boolean"
         },
-        "_id": {
-            "description": "entity identity",
-            "type": "string"
-        },
-        "slug": {
-            "description": "entity slug",
-            "type": "string"
-        },
-        "systemName": {
-            "type": "string"
-        },
         "consistencyChecks": {
             "type": "array",
             "items": {
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "consistency check",
+                "title": "material consistency check schema",
                 "type": "object",
                 "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
                 "required": [
@@ -597,11 +555,8 @@
                     "message"
                 ],
                 "properties": {
-                    "key": {
-                        "type": "string",
-                        "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
-                    },
                     "name": {
+                        "type": "string",
                         "enum": [
                             "default",
                             "atomsTooClose",
@@ -609,6 +564,10 @@
                         ],
                         "description": "Name of the consistency check that is performed, which is listed in an enum."
                     },
+                    "key": {
+                        "type": "string",
+                        "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
+                    },
                     "severity": {
                         "enum": [
                             "info",
@@ -624,6 +583,17 @@
                 }
             }
         },
+        "_id": {
+            "description": "entity identity",
+            "type": "string"
+        },
+        "slug": {
+            "description": "entity slug",
+            "type": "string"
+        },
+        "systemName": {
+            "type": "string"
+        },
         "schemaVersion": {
             "description": "entity's schema version. Used to distinct between different schemas.",
             "type": "string",

package/dist/js/schema/project.json

@@ -41,47 +41,6 @@
         "systemName": {
             "type": "string"
         },
-        "consistencyChecks": {
-            "type": "array",
-            "items": {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "consistency check",
-                "type": "object",
-                "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
-                "required": [
-                    "key",
-                    "name",
-                    "severity",
-                    "message"
-                ],
-                "properties": {
-                    "key": {
-                        "type": "string",
-                        "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
-                    },
-                    "name": {
-                        "enum": [
-                            "default",
-                            "atomsTooClose",
-                            "atomsOverlap"
-                        ],
-                        "description": "Name of the consistency check that is performed, which is listed in an enum."
-                    },
-                    "severity": {
-                        "enum": [
-                            "info",
-                            "warning",
-                            "error"
-                        ],
-                        "description": "Severity level of the problem, which is used in UI to differentiate."
-                    },
-                    "message": {
-                        "type": "string",
-                        "description": "Message generated by the consistency check describing the problem."
-                    }
-                }
-            }
-        },
         "schemaVersion": {
             "description": "entity's schema version. Used to distinct between different schemas.",
             "type": "string",

package/dist/js/schema/properties_directory/elemental/atomic_radius.json

@@ -17,15 +17,14 @@
             "enum": [
                 "km",
                 "m",
-                "pm",
+                "cm",
+                "mm",
+                "um",
                 "nm",
                 "angstrom",
                 "a.u.",
                 "bohr",
-                "fractional",
-                "crystal",
-                "cartesian",
-                "alat"
+                "pm"
             ]
         },
         "value": {

package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json

@@ -29,15 +29,14 @@
                     "enum": [
                         "km",
                         "m",
-                        "pm",
+                        "cm",
+                        "mm",
+                        "um",
                         "nm",
                         "angstrom",
                         "a.u.",
                         "bohr",
-                        "fractional",
-                        "crystal",
-                        "cartesian",
-                        "alat"
+                        "pm"
                     ],
                     "description": "units for an axis",
                     "type": "string"

package/dist/js/schema/properties_directory/non_scalar/band_structure.json

@@ -27,18 +27,10 @@
                 },
                 "units": {
                     "enum": [
-                        "km",
-                        "m",
-                        "pm",
-                        "nm",
-                        "angstrom",
-                        "a.u.",
-                        "bohr",
-                        "fractional",
                         "crystal",
-                        "cartesian",
-                        "alat"
+                        "cartesian"
                     ],
+                    "default": "crystal",
                     "description": "units for an axis",
                     "type": "string"
                 }

package/dist/js/schema/properties_directory/non_scalar/phonon_dispersions.json

@@ -27,18 +27,10 @@
                 },
                 "units": {
                     "enum": [
-                        "km",
-                        "m",
-                        "pm",
-                        "nm",
-                        "angstrom",
-                        "a.u.",
-                        "bohr",
-                        "fractional",
                         "crystal",
-                        "cartesian",
-                        "alat"
+                        "cartesian"
                     ],
+                    "default": "crystal",
                     "description": "units for an axis",
                     "type": "string"
                 }

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

@@ -53,15 +53,14 @@
             "enum": [
                 "km",
                 "m",
-                "pm",
+                "cm",
+                "mm",
+                "um",
                 "nm",
                 "angstrom",
                 "a.u.",
                 "bohr",
-                "fractional",
-                "crystal",
-                "cartesian",
-                "alat"
+                "pm"
             ]
         }
     }

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

@@ -0,0 +1,19 @@
+{
+    "$id": "properties-directory/structural/basis/atomic-label",
+    "$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.",
+    "type": "object",
+    "properties": {
+        "id": {
+            "type": "number"
+        },
+        "value": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "integer positive single digit",
+            "type": "integer",
+            "minimum": 1,
+            "maximum": 9
+        }
+    }
+}

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

@@ -36,20 +36,6 @@
                 }
             }
         },
-        "labels": {
-            "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
-            "type": "array",
-            "items": {
-                "properties": {
-                    "id": {
-                        "type": "number"
-                    },
-                    "value": {
-                        "type": "number"
-                    }
-                }
-            }
-        },
         "coordinates": {
             "type": "array",
             "items": {
@@ -90,49 +76,32 @@
                 }
             }
         },
-        "name": {
-            "type": "string"
-        },
         "units": {
-            "type": "string"
+            "type": "string",
+            "enum": [
+                "crystal",
+                "cartesian"
+            ],
+            "default": "crystal"
         },
-        "bonds": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "bonds schema",
+        "labels": {
             "type": "array",
-            "uniqueItems": true,
+            "default": [],
             "items": {
+                "$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.",
                 "type": "object",
                 "properties": {
-                    "atomPair": {
-                        "description": "indices of the two connected atoms",
-                        "type": "array",
-                        "minItems": 2,
-                        "maxItems": 2,
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "atomic ids",
-                        "items": {
-                            "type": "object",
-                            "properties": {
-                                "id": {
-                                    "description": "integer id of this entry",
-                                    "type": "integer"
-                                }
-                            }
-                        }
+                    "id": {
+                        "type": "number"
                     },
-                    "bondType": {
-                        "type": "string",
-                        "enum": [
-                            "single",
-                            "double",
-                            "triple",
-                            "quadruple",
-                            "aromatic",
-                            "tautomeric",
-                            "dative",
-                            "other"
-                        ]
+                    "value": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "integer positive single digit",
+                        "type": "integer",
+                        "minimum": 1,
+                        "maximum": 9
                     }
                 }
             }

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

@@ -15,7 +15,7 @@
     "properties": {
         "type": {
             "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "lattice type schema",
+            "title": "lattice type enum",
             "type": "string",
             "enum": [
                 "CUB",
@@ -32,24 +32,30 @@
                 "TRI",
                 "MCLC",
                 "RHL"
-            ]
+            ],
+            "default": "TRI"
         },
         "units": {
+            "title": "Lattice units schema",
             "type": "object",
+            "default": {
+                "length": "angstrom",
+                "angle": "degree"
+            },
             "properties": {
                 "length": {
-                    "type": "string",
                     "enum": [
                         "angstrom",
                         "bohr"
-                    ]
+                    ],
+                    "default": "angstrom"
                 },
                 "angle": {
-                    "type": "string",
                     "enum": [
                         "degree",
                         "radian"
-                    ]
+                    ],
+                    "default": "degree"
                 }
             }
         },

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

@@ -18,15 +18,14 @@
             "enum": [
                 "km",
                 "m",
-                "pm",
+                "cm",
+                "mm",
+                "um",
                 "nm",
                 "angstrom",
                 "a.u.",
                 "bohr",
-                "fractional",
-                "crystal",
-                "cartesian",
-                "alat"
+                "pm"
             ]
         },
         "a": {

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

@@ -1,7 +1,7 @@
 {
     "$id": "properties-directory/structural/lattice/type-enum",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "lattice type schema",
+    "title": "lattice type enum",
     "type": "string",
     "enum": [
         "CUB",
@@ -18,5 +18,6 @@
         "TRI",
         "MCLC",
         "RHL"
-    ]
+    ],
+    "default": "TRI"
 }

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

@@ -1,7 +1,7 @@
 {
     "$id": "properties-directory/structural/lattice/type-extended-enum",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "lattice type extended schema",
+    "title": "lattice type extended enum",
     "type": "string",
     "enum": [
         "BCC",
@@ -26,7 +26,8 @@
         "RHL-2",
         "TET",
         "TRI_1a",
+        "TRI_1b",
         "TRI_2a",
-        "TRI_1b"
+        "TRI_2b"
     ]
 }