@mat3ra/esse 2025.8.20-0 → 2025.10.8-0

package/dist/js/schema/property/meta_holder.json

@@ -0,0 +1,244 @@
+{
+    "$id": "property/meta-holder",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Meta property holder schema",
+    "type": "object",
+    "required": [
+        "data",
+        "source"
+    ],
+    "properties": {
+        "data": {
+            "description": "container of the information, specific to each property",
+            "type": "object",
+            "oneOf": [
+                {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "File data item",
+                    "type": "object",
+                    "properties": {
+                        "element": {
+                            "type": "string",
+                            "description": "chemical element"
+                        },
+                        "hash": {
+                            "type": "string",
+                            "description": "MD5 hash of the pseudopotential file"
+                        },
+                        "type": {
+                            "enum": [
+                                "us",
+                                "nc",
+                                "nc-fr",
+                                "paw",
+                                "coulomb"
+                            ]
+                        },
+                        "source": {
+                            "type": "string",
+                            "description": "explains where this came from"
+                        },
+                        "version": {
+                            "type": "string",
+                            "description": "explains the version of where this came from"
+                        },
+                        "exchangeCorrelation": {
+                            "type": "object",
+                            "properties": {
+                                "approximation": {
+                                    "description": "DFT approximation",
+                                    "type": "string"
+                                },
+                                "functional": {
+                                    "description": "Exchange correlation functional",
+                                    "type": "string"
+                                },
+                                "path": {
+                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                    "title": "category path schema",
+                                    "description": "TODO: Use regex once schema draft version has been updated",
+                                    "type": "string"
+                                }
+                            }
+                        },
+                        "valenceConfiguration": {
+                            "type": "array",
+                            "description": "contains pseudo orbital information, including orbital names and occupations",
+                            "items": {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "atomic orbital schema",
+                                "type": "object",
+                                "properties": {
+                                    "orbitalName": {
+                                        "type": "string",
+                                        "pattern": "^[1-7][sSpPdDfF]$"
+                                    },
+                                    "orbitalIndex": {
+                                        "type": "integer",
+                                        "minimum": 1
+                                    },
+                                    "principalNumber": {
+                                        "type": "integer",
+                                        "minimum": 1,
+                                        "maximum": 7
+                                    },
+                                    "angularMomentum": {
+                                        "type": "integer",
+                                        "minimum": 0,
+                                        "maximum": 3
+                                    },
+                                    "occupation": {
+                                        "type": "number",
+                                        "description": "Shell occupation",
+                                        "minimum": 0,
+                                        "maximum": 14
+                                    }
+                                }
+                            }
+                        },
+                        "path": {
+                            "type": "string",
+                            "description": "location of the pseudopotential file on filesystem"
+                        },
+                        "apps": {
+                            "type": "array",
+                            "description": "The names of the simulation engines that can use this pseudopotential, e.g. espresso",
+                            "items": {
+                                "type": "string"
+                            }
+                        },
+                        "filename": {
+                            "type": "string",
+                            "description": "filename of pseudopotential file on filesystem"
+                        },
+                        "name": {
+                            "type": "string",
+                            "description": "name of the data category",
+                            "enum": [
+                                "pseudopotential"
+                            ]
+                        },
+                        "cutoffs": {
+                            "type": "object",
+                            "description": "Suggested cutoff values for wave function and charge density.",
+                            "additionalProperties": false,
+                            "properties": {
+                                "wavefunction": {
+                                    "type": "array",
+                                    "description": "Energy cutoff values for wavefunction plane wave expansion.",
+                                    "items": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "Reusable schema for energy value with unit corresponding to a specific accuracy level, e.g., used for suggested wavefunction and charge density cutoffs",
+                                        "type": "object",
+                                        "required": [
+                                            "accuracy_level",
+                                            "unit",
+                                            "value"
+                                        ],
+                                        "properties": {
+                                            "unit": {
+                                                "description": "Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.",
+                                                "type": "string",
+                                                "enum": [
+                                                    "Ry"
+                                                ]
+                                            },
+                                            "accuracy_level": {
+                                                "description": "Accuracy level determines suggested scalar value.",
+                                                "type": "string",
+                                                "enum": [
+                                                    "standard",
+                                                    "low",
+                                                    "high"
+                                                ]
+                                            },
+                                            "value": {
+                                                "type": "number"
+                                            }
+                                        }
+                                    }
+                                },
+                                "density": {
+                                    "type": "array",
+                                    "description": "Energy cutoff values for charge density plane wave expansion.",
+                                    "items": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "Reusable schema for energy value with unit corresponding to a specific accuracy level, e.g., used for suggested wavefunction and charge density cutoffs",
+                                        "type": "object",
+                                        "required": [
+                                            "accuracy_level",
+                                            "unit",
+                                            "value"
+                                        ],
+                                        "properties": {
+                                            "unit": {
+                                                "description": "Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.",
+                                                "type": "string",
+                                                "enum": [
+                                                    "Ry"
+                                                ]
+                                            },
+                                            "accuracy_level": {
+                                                "description": "Accuracy level determines suggested scalar value.",
+                                                "type": "string",
+                                                "enum": [
+                                                    "standard",
+                                                    "low",
+                                                    "high"
+                                                ]
+                                            },
+                                            "value": {
+                                                "type": "number"
+                                            }
+                                        }
+                                    }
+                                }
+                            }
+                        }
+                    },
+                    "required": [
+                        "element",
+                        "type",
+                        "exchangeCorrelation",
+                        "source",
+                        "path",
+                        "apps",
+                        "name",
+                        "hash"
+                    ]
+                }
+            ]
+        },
+        "source": {
+            "type": "object",
+            "required": [
+                "type"
+            ],
+            "properties": {
+                "type": {
+                    "description": "Type of the material property's source.",
+                    "type": "string"
+                },
+                "info": {
+                    "type": "object"
+                }
+            }
+        },
+        "_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",
+            "default": "2022.8.16"
+        }
+    }
+}

package/dist/js/schema/property/proto_holder.json

@@ -0,0 +1,143 @@
+{
+    "$id": "property/proto-holder",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Proto property holder schema",
+    "type": "object",
+    "required": [
+        "data",
+        "source"
+    ],
+    "properties": {
+        "data": {
+            "description": "container of the information, specific to each property",
+            "type": "object",
+            "oneOf": [
+                {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "atomic constraints property schema",
+                    "description": "atomic constraints property schema (as stored in a database)",
+                    "type": "object",
+                    "properties": {
+                        "name": {
+                            "enum": [
+                                "atomic_constraints"
+                            ]
+                        },
+                        "values": {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "atomic constraints schema",
+                            "description": "atomic constraints schema",
+                            "type": "array",
+                            "items": {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "atomic constraint schema",
+                                "description": "constraint of atoms by ids, used to constraint the position etc.",
+                                "type": "object",
+                                "required": [
+                                    "id",
+                                    "value"
+                                ],
+                                "properties": {
+                                    "value": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "vector boolean 3d schema",
+                                        "oneOf": [
+                                            {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "array of 3 boolean elements schema",
+                                                "type": "array",
+                                                "items": {
+                                                    "type": "boolean"
+                                                },
+                                                "minItems": 3,
+                                                "maxItems": 3
+                                            }
+                                        ],
+                                        "description": "value of this entry"
+                                    },
+                                    "id": {
+                                        "description": "integer id of this entry",
+                                        "type": "integer"
+                                    }
+                                }
+                            }
+                        }
+                    },
+                    "required": [
+                        "name",
+                        "values"
+                    ]
+                },
+                {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "boundary conditions property schema",
+                    "description": "boundary conditions property schema (as stored in a database)",
+                    "type": "object",
+                    "properties": {
+                        "name": {
+                            "enum": [
+                                "boundary_conditions"
+                            ]
+                        },
+                        "type": {
+                            "type": "string",
+                            "enum": [
+                                "pbc",
+                                "bc1",
+                                "bc2",
+                                "bc3"
+                            ],
+                            "default": "pbc",
+                            "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
+                        },
+                        "offset": {
+                            "type": "number"
+                        }
+                    },
+                    "required": [
+                        "name",
+                        "type",
+                        "offset"
+                    ]
+                }
+            ]
+        },
+        "source": {
+            "type": "object",
+            "required": [
+                "type",
+                "info"
+            ],
+            "properties": {
+                "type": {
+                    "description": "Type of the material property's source.",
+                    "type": "string"
+                },
+                "info": {
+                    "type": "object",
+                    "properties": {
+                        "materialId": {
+                            "type": "string"
+                        }
+                    }
+                }
+            }
+        },
+        "_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",
+            "default": "2022.8.16"
+        }
+    }
+}

package/dist/js/schema/property/source.json

@@ -1,8 +1,11 @@
 {
     "$id": "property/source",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.",
+    "title": "Property source schema",
     "type": "object",
+    "required": [
+        "info"
+    ],
     "properties": {
         "type": {
             "description": "Type of the material property's source.",
@@ -18,10 +21,6 @@
                     "$schema": "http://json-schema.org/draft-07/schema#",
                     "type": "object",
                     "properties": {
-                        "materialId": {
-                            "description": "Material's identity. Used for protoProperties.",
-                            "type": "string"
-                        },
                         "jobId": {
                             "description": "Job's identity",
                             "type": "string"
@@ -30,7 +29,11 @@
                             "description": "Id of the unit that extracted the result",
                             "type": "string"
                         }
-                    }
+                    },
+                    "required": [
+                        "jobId",
+                        "unitId"
+                    ]
                 },
                 {
                     "$schema": "http://json-schema.org/draft-07/schema#",