@mat3ra/esse 2026.5.18-3 → 2026.5.28-0

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

@@ -0,0 +1,43 @@
+{
+    "$id": "workflow/unit/context/item/mlSettings",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "mlSettings context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "mlSettings"
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "ML Settings Context Provider Schema",
+            "description": "Settings important to machine learning runs.",
+            "type": "object",
+            "properties": {
+                "target_column_name": {
+                    "type": "string"
+                },
+                "problem_category": {
+                    "type": "string",
+                    "enum": [
+                        "regression",
+                        "classification",
+                        "clustering"
+                    ]
+                }
+            }
+        },
+        "isEdited": {
+            "type": "boolean"
+        },
+        "extraData": {
+            "type": "object"
+        }
+    }
+}

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

@@ -0,0 +1,37 @@
+{
+    "$id": "workflow/unit/context/item/mlTrainTestSplit",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "mlTrainTestSplit context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "mlTrainTestSplit"
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "ML Train Test Split Context Provider Schema",
+            "description": "Fraction held as the test set. For example, a value of 0.2 corresponds to an 80/20 train/test split.",
+            "type": "object",
+            "properties": {
+                "fraction_held_as_test_set": {
+                    "type": "number",
+                    "minimum": 0,
+                    "maximum": 1
+                }
+            }
+        },
+        "isEdited": {
+            "type": "boolean"
+        },
+        "extraData": {
+            "type": "object"
+        }
+    }
+}

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

@@ -0,0 +1,35 @@
+{
+    "$id": "workflow/unit/context/item/neb",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "neb context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "neb"
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "NEB Data Provider Schema",
+            "description": "Number of intermediate NEB images.",
+            "type": "object",
+            "properties": {
+                "nImages": {
+                    "type": "number"
+                }
+            }
+        },
+        "isEdited": {
+            "type": "boolean"
+        },
+        "extraData": {
+            "type": "object"
+        }
+    }
+}

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

@@ -0,0 +1,150 @@
+{
+    "$id": "workflow/unit/context/item/nonCollinearMagnetization",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "nonCollinearMagnetization context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "nonCollinearMagnetization"
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Non Collinear Magnetization Context Provider Schema",
+            "description": "Non-collinear magnetization parameters including starting magnetization, spin angles, and constraints.",
+            "type": "object",
+            "properties": {
+                "isExistingChargeDensity": {
+                    "type": "boolean",
+                    "title": "Use existing charge density"
+                },
+                "isStartingMagnetization": {
+                    "type": "boolean",
+                    "title": "Set starting magnetization"
+                },
+                "startingMagnetization": {
+                    "type": "array",
+                    "items": {
+                        "type": "object",
+                        "properties": {
+                            "index": {
+                                "type": "integer",
+                                "title": "Index"
+                            },
+                            "atomicSpecies": {
+                                "type": "string",
+                                "title": "Atomic species"
+                            },
+                            "value": {
+                                "type": "number",
+                                "title": "Starting magnetization"
+                            }
+                        }
+                    }
+                },
+                "isArbitrarySpinAngle": {
+                    "type": "boolean",
+                    "title": "Set arbitrary spin angle"
+                },
+                "isArbitrarySpinDirection": {
+                    "type": "boolean",
+                    "title": "Set arbitrary spin direction"
+                },
+                "lforcet": {
+                    "type": "boolean"
+                },
+                "spinAngles": {
+                    "type": "array",
+                    "items": {
+                        "type": "object",
+                        "properties": {
+                            "index": {
+                                "type": "integer",
+                                "title": "Index"
+                            },
+                            "atomicSpecies": {
+                                "type": "string",
+                                "title": "Atomic species"
+                            },
+                            "angle1": {
+                                "type": "number",
+                                "title": "Angle1 (deg)"
+                            },
+                            "angle2": {
+                                "type": "number",
+                                "title": "Angle2 (deg)"
+                            }
+                        }
+                    }
+                },
+                "isConstrainedMagnetization": {
+                    "type": "boolean",
+                    "title": "Set constrained magnetization"
+                },
+                "constrainedMagnetization": {
+                    "type": "object",
+                    "properties": {
+                        "constrainType": {
+                            "type": "string",
+                            "title": "Constrain type",
+                            "enum": [
+                                "none",
+                                "total",
+                                "atomic",
+                                "total direction",
+                                "atomic direction"
+                            ]
+                        },
+                        "lambda": {
+                            "type": "number",
+                            "title": "lambda"
+                        }
+                    }
+                },
+                "isFixedMagnetization": {
+                    "type": "boolean",
+                    "title": "Set Fixed magnetization (only applicable to constrained magnetization of 'total' type)"
+                },
+                "fixedMagnetization": {
+                    "type": "object",
+                    "properties": {
+                        "x": {
+                            "type": "number",
+                            "title": "X-component"
+                        },
+                        "y": {
+                            "type": "number",
+                            "title": "Y-component"
+                        },
+                        "z": {
+                            "type": "number",
+                            "title": "Z-component"
+                        }
+                    }
+                }
+            }
+        },
+        "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/path.json

@@ -0,0 +1,62 @@
+{
+    "$id": "workflow/unit/context/item/path",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "path context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "enum": [
+                "qpath",
+                "ipath",
+                "kpath",
+                "explicitKPath",
+                "explicitKPath2PIBA"
+            ]
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Points Path Data Provider Schema",
+            "description": "Path in reciprocal space for band structure calculations. User-editable and persisted fields only (coordinates are derived at render time).",
+            "type": "array",
+            "minItems": 1,
+            "items": {
+                "type": "object",
+                "required": [
+                    "point",
+                    "steps"
+                ],
+                "properties": {
+                    "point": {
+                        "type": "string"
+                    },
+                    "steps": {
+                        "type": "number"
+                    }
+                }
+            }
+        },
+        "extraData": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "extraData with materialHash schema",
+            "type": "object",
+            "required": [
+                "materialHash"
+            ],
+            "properties": {
+                "materialHash": {
+                    "type": "string"
+                }
+            }
+        },
+        "isEdited": {
+            "type": "boolean"
+        }
+    }
+}