@mat3ra/esse 2026.5.18-3 → 2026.5.27-0

package/dist/js/schema/workflow/unit/context/item/grid.json

@@ -0,0 +1,100 @@
+{
+    "$id": "workflow/unit/context/item/grid",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "grid context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "enum": [
+                "kgrid",
+                "qgrid",
+                "igrid"
+            ]
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Points Grid Data Provider Schema",
+            "description": "3D grid with shifts for k-point or q-point sampling.",
+            "type": "object",
+            "required": [
+                "dimensions",
+                "gridMetricType",
+                "gridMetricValue"
+            ],
+            "properties": {
+                "dimensions": {
+                    "anyOf": [
+                        {
+                            "type": "array",
+                            "items": {
+                                "type": "number"
+                            },
+                            "minItems": 3,
+                            "maxItems": 3
+                        },
+                        {
+                            "type": "array",
+                            "items": {
+                                "type": "string"
+                            },
+                            "minItems": 3,
+                            "maxItems": 3
+                        }
+                    ]
+                },
+                "shifts": {
+                    "type": "array",
+                    "minItems": 3,
+                    "maxItems": 3,
+                    "items": {
+                        "type": "number"
+                    }
+                },
+                "reciprocalVectorRatios": {
+                    "type": "array",
+                    "minItems": 3,
+                    "maxItems": 3,
+                    "items": {
+                        "type": "number"
+                    }
+                },
+                "gridMetricType": {
+                    "type": "string",
+                    "enum": [
+                        "KPPRA",
+                        "spacing"
+                    ]
+                },
+                "gridMetricValue": {
+                    "type": "number"
+                },
+                "preferGridMetric": {
+                    "type": "boolean"
+                }
+            }
+        },
+        "extraData": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "extraData with materialHash schema",
+            "type": "object",
+            "required": [
+                "materialHash"
+            ],
+            "properties": {
+                "materialHash": {
+                    "type": "string"
+                }
+            }
+        },
+        "isEdited": {
+            "type": "boolean"
+        }
+    }
+}

package/dist/js/schema/workflow/unit/context/item/hubbard_j.json

@@ -0,0 +1,59 @@
+{
+    "$id": "workflow/unit/context/item/hubbard-j",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "hubbard_j context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "hubbard_j"
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Hubbard J Context Provider Schema",
+            "description": "Hubbard parameters for DFT+U+J calculation.",
+            "type": "array",
+            "minItems": 1,
+            "items": {
+                "type": "object",
+                "properties": {
+                    "paramType": {
+                        "type": "string",
+                        "title": "Species",
+                        "enum": [
+                            "U",
+                            "J",
+                            "B",
+                            "E2",
+                            "E3"
+                        ]
+                    },
+                    "atomicSpecies": {
+                        "type": "string",
+                        "title": "Species"
+                    },
+                    "atomicOrbital": {
+                        "type": "string",
+                        "title": "Orbital"
+                    },
+                    "value": {
+                        "type": "number",
+                        "title": "Value (eV)"
+                    }
+                }
+            }
+        },
+        "isEdited": {
+            "type": "boolean"
+        },
+        "extraData": {
+            "type": "object"
+        }
+    }
+}

package/dist/js/schema/workflow/unit/context/item/hubbard_legacy.json

@@ -0,0 +1,49 @@
+{
+    "$id": "workflow/unit/context/item/hubbard-legacy",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "hubbard_legacy context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "hubbard_legacy"
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Hubbard Legacy Context Provider Schema",
+            "description": "Hubbard parameters for DFT+U calculation.",
+            "type": "array",
+            "uniqueItems": true,
+            "minItems": 1,
+            "items": {
+                "type": "object",
+                "properties": {
+                    "atomicSpecies": {
+                        "type": "string",
+                        "title": "Atomic species"
+                    },
+                    "atomicSpeciesIndex": {
+                        "type": "integer",
+                        "title": "Species index"
+                    },
+                    "hubbardUValue": {
+                        "type": "number",
+                        "title": "Hubbard U (eV)"
+                    }
+                }
+            }
+        },
+        "isEdited": {
+            "type": "boolean"
+        },
+        "extraData": {
+            "type": "object"
+        }
+    }
+}

package/dist/js/schema/workflow/unit/context/item/hubbard_u.json

@@ -0,0 +1,57 @@
+{
+    "$id": "workflow/unit/context/item/hubbard-u",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "hubbard_u context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "hubbard_u"
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Hubbard U Context Provider Schema",
+            "description": "Hubbard U parameters for DFT+U or DFT+U+V calculation.",
+            "type": "array",
+            "items": {
+                "type": "object",
+                "properties": {
+                    "atomicSpecies": {
+                        "type": "string",
+                        "title": "Atomic species"
+                    },
+                    "atomicOrbital": {
+                        "type": "string",
+                        "title": "Atomic orbital"
+                    },
+                    "hubbardUValue": {
+                        "type": "number",
+                        "title": "Hubbard U (eV)"
+                    }
+                }
+            }
+        },
+        "extraData": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "extraData with materialHash schema",
+            "type": "object",
+            "required": [
+                "materialHash"
+            ],
+            "properties": {
+                "materialHash": {
+                    "type": "string"
+                }
+            }
+        },
+        "isEdited": {
+            "type": "boolean"
+        }
+    }
+}

package/dist/js/schema/workflow/unit/context/item/hubbard_v.json

@@ -0,0 +1,64 @@
+{
+    "$id": "workflow/unit/context/item/hubbard-v",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "hubbard_v context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "hubbard_v"
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Hubbard V Context Provider Schema",
+            "description": "Hubbard V parameters for DFT+U+V calculation.",
+            "type": "array",
+            "minItems": 1,
+            "items": {
+                "type": "object",
+                "properties": {
+                    "atomicSpecies": {
+                        "type": "string",
+                        "title": "Species 1"
+                    },
+                    "siteIndex": {
+                        "type": "integer",
+                        "title": "Site no 1"
+                    },
+                    "atomicOrbital": {
+                        "type": "string",
+                        "title": "Orbital 1"
+                    },
+                    "atomicSpecies2": {
+                        "type": "string",
+                        "title": "Species 2"
+                    },
+                    "siteIndex2": {
+                        "type": "integer",
+                        "title": "Site no 2"
+                    },
+                    "atomicOrbital2": {
+                        "type": "string",
+                        "title": "Orbital 2"
+                    },
+                    "hubbardVValue": {
+                        "type": "number",
+                        "title": "V (eV)"
+                    }
+                }
+            }
+        },
+        "isEdited": {
+            "type": "boolean"
+        },
+        "extraData": {
+            "type": "object"
+        }
+    }
+}