@mat3ra/esse 2026.5.18-3 → 2026.5.27-0

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

@@ -0,0 +1,1594 @@
+{
+    "$id": "workflow/unit/context/item",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "context item schema",
+    "oneOf": [
+        {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "input context item schema",
+            "type": "object",
+            "required": [
+                "name",
+                "isEdited",
+                "data",
+                "extraData"
+            ],
+            "properties": {
+                "name": {
+                    "type": "string",
+                    "const": "input"
+                },
+                "data": {
+                    "type": "object",
+                    "oneOf": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "NWChem Total Energy Context Provider Schema",
+                            "description": "Schema for NWChemTotalEnergyContextProvider that generates context data for NWChem total energy input.",
+                            "type": "object",
+                            "properties": {
+                                "contextProviderName": {
+                                    "type": "string",
+                                    "const": "nwchem-total-energy",
+                                    "description": "Descriminator for AJV validator"
+                                },
+                                "CHARGE": {
+                                    "type": "integer",
+                                    "description": "Total charge of the system."
+                                },
+                                "MULT": {
+                                    "type": "integer",
+                                    "description": "Spin multiplicity of the system."
+                                },
+                                "BASIS": {
+                                    "type": "string",
+                                    "description": "Basis set label used in the calculation (e.g., '6-31G')."
+                                },
+                                "NAT": {
+                                    "type": "integer",
+                                    "description": "Number of atoms in the system."
+                                },
+                                "NTYP": {
+                                    "type": "integer",
+                                    "description": "Number of unique atomic species in the system."
+                                },
+                                "ATOMIC_POSITIONS": {
+                                    "type": "string",
+                                    "description": "Formatted text block with atomic positions including constraints."
+                                },
+                                "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS": {
+                                    "type": "string",
+                                    "description": "Formatted text block with atomic positions without constraints."
+                                },
+                                "ATOMIC_SPECIES": {
+                                    "type": "string",
+                                    "description": "Formatted text block for atomic species, including element symbols and masses."
+                                },
+                                "FUNCTIONAL": {
+                                    "type": "string",
+                                    "description": "Exchange-correlation functional identifier (e.g., 'B3LYP')."
+                                },
+                                "CARTESIAN": {
+                                    "type": "boolean",
+                                    "description": "Whether atomic positions are expressed in cartesian coordinates."
+                                }
+                            },
+                            "required": [
+                                "CHARGE",
+                                "MULT",
+                                "BASIS",
+                                "NAT",
+                                "NTYP",
+                                "ATOMIC_POSITIONS",
+                                "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS",
+                                "ATOMIC_SPECIES",
+                                "FUNCTIONAL",
+                                "CARTESIAN",
+                                "contextProviderName"
+                            ]
+                        },
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "QE NEB Context Provider Schema",
+                            "description": "Schema for QENEBContextProvider that generates context data for Quantum ESPRESSO pw.x NEB input. Extends the pw.x context with image-specific atomic positions.",
+                            "type": "object",
+                            "required": [
+                                "IBRAV",
+                                "RESTART_MODE",
+                                "ATOMIC_SPECIES",
+                                "ATOMIC_SPECIES_WITH_LABELS",
+                                "NAT",
+                                "NTYP",
+                                "NTYP_WITH_LABELS",
+                                "CELL_PARAMETERS",
+                                "FIRST_IMAGE",
+                                "LAST_IMAGE",
+                                "INTERMEDIATE_IMAGES",
+                                "contextProviderName"
+                            ],
+                            "properties": {
+                                "IBRAV": {
+                                    "type": "integer"
+                                },
+                                "RESTART_MODE": {
+                                    "type": "string",
+                                    "enum": [
+                                        "from_scratch",
+                                        "restart"
+                                    ],
+                                    "default": "from_scratch"
+                                },
+                                "ATOMIC_SPECIES": {
+                                    "type": "array",
+                                    "items": {
+                                        "type": "object",
+                                        "required": [
+                                            "X",
+                                            "Mass_X",
+                                            "PseudoPot_X"
+                                        ],
+                                        "additionalProperties": false,
+                                        "properties": {
+                                            "X": {
+                                                "type": "string",
+                                                "description": "label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"
+                                            },
+                                            "Mass_X": {
+                                                "type": "number",
+                                                "description": "mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"
+                                            },
+                                            "PseudoPot_X": {
+                                                "type": "string",
+                                                "description": "PseudoPot_X"
+                                            }
+                                        }
+                                    }
+                                },
+                                "ATOMIC_SPECIES_WITH_LABELS": {
+                                    "type": "array",
+                                    "items": {
+                                        "type": "object",
+                                        "required": [
+                                            "X",
+                                            "Mass_X",
+                                            "PseudoPot_X"
+                                        ],
+                                        "additionalProperties": false,
+                                        "properties": {
+                                            "X": {
+                                                "type": "string",
+                                                "description": "label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"
+                                            },
+                                            "Mass_X": {
+                                                "type": "number",
+                                                "description": "mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"
+                                            },
+                                            "PseudoPot_X": {
+                                                "type": "string",
+                                                "description": "PseudoPot_X"
+                                            }
+                                        }
+                                    }
+                                },
+                                "NAT": {
+                                    "type": "integer",
+                                    "description": "number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"
+                                },
+                                "NTYP": {
+                                    "type": "integer",
+                                    "description": "number of types of atoms in the unit cell"
+                                },
+                                "NTYP_WITH_LABELS": {
+                                    "type": "integer",
+                                    "description": "Number of different atomic species including labels",
+                                    "minimum": 1
+                                },
+                                "ATOMIC_POSITIONS": {
+                                    "type": "array",
+                                    "items": {
+                                        "type": "object",
+                                        "required": [
+                                            "x",
+                                            "y",
+                                            "z"
+                                        ],
+                                        "additionalProperties": false,
+                                        "properties": {
+                                            "X": {
+                                                "type": "string",
+                                                "description": "label of the atom as specified in ATOMIC_SPECIES"
+                                            },
+                                            "x": {
+                                                "type": "number",
+                                                "description": "atomic positions"
+                                            },
+                                            "y": {
+                                                "type": "number",
+                                                "description": "atomic positions"
+                                            },
+                                            "z": {
+                                                "type": "number",
+                                                "description": "atomic positions"
+                                            },
+                                            "if_pos(1)": {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "integer one or zero",
+                                                "type": "integer",
+                                                "minimum": 0,
+                                                "maximum": 1
+                                            },
+                                            "if_pos(2)": {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "integer one or zero",
+                                                "type": "integer",
+                                                "minimum": 0,
+                                                "maximum": 1
+                                            },
+                                            "if_pos(3)": {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "integer one or zero",
+                                                "type": "integer",
+                                                "minimum": 0,
+                                                "maximum": 1
+                                            }
+                                        }
+                                    }
+                                },
+                                "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS": {
+                                    "type": "string",
+                                    "description": "Formatted text block for ATOMIC_POSITIONS card WITHOUT constraints. Format: 'X x y z' per line"
+                                },
+                                "CELL_PARAMETERS": {
+                                    "type": "object",
+                                    "additionalProperties": false,
+                                    "properties": {
+                                        "v1": {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "array of 3 number elements schema",
+                                            "type": "array",
+                                            "minItems": 3,
+                                            "maxItems": 3,
+                                            "items": {
+                                                "type": "number"
+                                            }
+                                        },
+                                        "v2": {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "array of 3 number elements schema",
+                                            "type": "array",
+                                            "minItems": 3,
+                                            "maxItems": 3,
+                                            "items": {
+                                                "type": "number"
+                                            }
+                                        },
+                                        "v3": {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "array of 3 number elements schema",
+                                            "type": "array",
+                                            "minItems": 3,
+                                            "maxItems": 3,
+                                            "items": {
+                                                "type": "number"
+                                            }
+                                        }
+                                    }
+                                },
+                                "FIRST_IMAGE": {
+                                    "type": "array",
+                                    "items": {
+                                        "type": "object",
+                                        "required": [
+                                            "x",
+                                            "y",
+                                            "z"
+                                        ],
+                                        "additionalProperties": false,
+                                        "properties": {
+                                            "X": {
+                                                "type": "string",
+                                                "description": "label of the atom as specified in ATOMIC_SPECIES"
+                                            },
+                                            "x": {
+                                                "type": "number",
+                                                "description": "atomic positions"
+                                            },
+                                            "y": {
+                                                "type": "number",
+                                                "description": "atomic positions"
+                                            },
+                                            "z": {
+                                                "type": "number",
+                                                "description": "atomic positions"
+                                            },
+                                            "if_pos(1)": {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "integer one or zero",
+                                                "type": "integer",
+                                                "minimum": 0,
+                                                "maximum": 1
+                                            },
+                                            "if_pos(2)": {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "integer one or zero",
+                                                "type": "integer",
+                                                "minimum": 0,
+                                                "maximum": 1
+                                            },
+                                            "if_pos(3)": {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "integer one or zero",
+                                                "type": "integer",
+                                                "minimum": 0,
+                                                "maximum": 1
+                                            }
+                                        }
+                                    }
+                                },
+                                "LAST_IMAGE": {
+                                    "type": "array",
+                                    "items": {
+                                        "type": "object",
+                                        "required": [
+                                            "x",
+                                            "y",
+                                            "z"
+                                        ],
+                                        "additionalProperties": false,
+                                        "properties": {
+                                            "X": {
+                                                "type": "string",
+                                                "description": "label of the atom as specified in ATOMIC_SPECIES"
+                                            },
+                                            "x": {
+                                                "type": "number",
+                                                "description": "atomic positions"
+                                            },
+                                            "y": {
+                                                "type": "number",
+                                                "description": "atomic positions"
+                                            },
+                                            "z": {
+                                                "type": "number",
+                                                "description": "atomic positions"
+                                            },
+                                            "if_pos(1)": {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "integer one or zero",
+                                                "type": "integer",
+                                                "minimum": 0,
+                                                "maximum": 1
+                                            },
+                                            "if_pos(2)": {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "integer one or zero",
+                                                "type": "integer",
+                                                "minimum": 0,
+                                                "maximum": 1
+                                            },
+                                            "if_pos(3)": {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "integer one or zero",
+                                                "type": "integer",
+                                                "minimum": 0,
+                                                "maximum": 1
+                                            }
+                                        }
+                                    }
+                                },
+                                "INTERMEDIATE_IMAGES": {
+                                    "type": "array",
+                                    "description": "Atomic positions blocks (ATOMIC_POSITIONS) for all intermediate NEB images.",
+                                    "items": {
+                                        "type": "array",
+                                        "items": {
+                                            "type": "object",
+                                            "required": [
+                                                "x",
+                                                "y",
+                                                "z"
+                                            ],
+                                            "additionalProperties": false,
+                                            "properties": {
+                                                "X": {
+                                                    "type": "string",
+                                                    "description": "label of the atom as specified in ATOMIC_SPECIES"
+                                                },
+                                                "x": {
+                                                    "type": "number",
+                                                    "description": "atomic positions"
+                                                },
+                                                "y": {
+                                                    "type": "number",
+                                                    "description": "atomic positions"
+                                                },
+                                                "z": {
+                                                    "type": "number",
+                                                    "description": "atomic positions"
+                                                },
+                                                "if_pos(1)": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "integer one or zero",
+                                                    "type": "integer",
+                                                    "minimum": 0,
+                                                    "maximum": 1
+                                                },
+                                                "if_pos(2)": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "integer one or zero",
+                                                    "type": "integer",
+                                                    "minimum": 0,
+                                                    "maximum": 1
+                                                },
+                                                "if_pos(3)": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "integer one or zero",
+                                                    "type": "integer",
+                                                    "minimum": 0,
+                                                    "maximum": 1
+                                                }
+                                            }
+                                        }
+                                    }
+                                },
+                                "contextProviderName": {
+                                    "type": "string",
+                                    "const": "qe-neb",
+                                    "description": "Descriminator for AJV validator"
+                                }
+                            }
+                        },
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "QE pwx Context Provider Schema",
+                            "description": "Schema for QEPWXContextProvider that generates context data for Quantum ESPRESSO pw.x input files. Contains computed context properties and string-formatted versions of pw.x input sections.",
+                            "type": "object",
+                            "required": [
+                                "IBRAV",
+                                "RESTART_MODE",
+                                "ATOMIC_SPECIES",
+                                "ATOMIC_SPECIES_WITH_LABELS",
+                                "NAT",
+                                "NTYP",
+                                "NTYP_WITH_LABELS",
+                                "ATOMIC_POSITIONS",
+                                "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS",
+                                "CELL_PARAMETERS",
+                                "contextProviderName"
+                            ],
+                            "properties": {
+                                "IBRAV": {
+                                    "type": "integer"
+                                },
+                                "RESTART_MODE": {
+                                    "type": "string",
+                                    "enum": [
+                                        "from_scratch",
+                                        "restart"
+                                    ],
+                                    "default": "from_scratch"
+                                },
+                                "ATOMIC_SPECIES": {
+                                    "type": "array",
+                                    "items": {
+                                        "type": "object",
+                                        "required": [
+                                            "X",
+                                            "Mass_X",
+                                            "PseudoPot_X"
+                                        ],
+                                        "additionalProperties": false,
+                                        "properties": {
+                                            "X": {
+                                                "type": "string",
+                                                "description": "label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"
+                                            },
+                                            "Mass_X": {
+                                                "type": "number",
+                                                "description": "mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"
+                                            },
+                                            "PseudoPot_X": {
+                                                "type": "string",
+                                                "description": "PseudoPot_X"
+                                            }
+                                        }
+                                    }
+                                },
+                                "ATOMIC_SPECIES_WITH_LABELS": {
+                                    "type": "array",
+                                    "items": {
+                                        "type": "object",
+                                        "required": [
+                                            "X",
+                                            "Mass_X",
+                                            "PseudoPot_X"
+                                        ],
+                                        "additionalProperties": false,
+                                        "properties": {
+                                            "X": {
+                                                "type": "string",
+                                                "description": "label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"
+                                            },
+                                            "Mass_X": {
+                                                "type": "number",
+                                                "description": "mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"
+                                            },
+                                            "PseudoPot_X": {
+                                                "type": "string",
+                                                "description": "PseudoPot_X"
+                                            }
+                                        }
+                                    }
+                                },
+                                "NAT": {
+                                    "type": "integer",
+                                    "description": "number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"
+                                },
+                                "NTYP": {
+                                    "type": "integer",
+                                    "description": "number of types of atoms in the unit cell"
+                                },
+                                "NTYP_WITH_LABELS": {
+                                    "type": "integer",
+                                    "description": "Number of different atomic species including labels",
+                                    "minimum": 1
+                                },
+                                "ATOMIC_POSITIONS": {
+                                    "type": "array",
+                                    "items": {
+                                        "type": "object",
+                                        "required": [
+                                            "x",
+                                            "y",
+                                            "z"
+                                        ],
+                                        "additionalProperties": false,
+                                        "properties": {
+                                            "X": {
+                                                "type": "string",
+                                                "description": "label of the atom as specified in ATOMIC_SPECIES"
+                                            },
+                                            "x": {
+                                                "type": "number",
+                                                "description": "atomic positions"
+                                            },
+                                            "y": {
+                                                "type": "number",
+                                                "description": "atomic positions"
+                                            },
+                                            "z": {
+                                                "type": "number",
+                                                "description": "atomic positions"
+                                            },
+                                            "if_pos(1)": {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "integer one or zero",
+                                                "type": "integer",
+                                                "minimum": 0,
+                                                "maximum": 1
+                                            },
+                                            "if_pos(2)": {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "integer one or zero",
+                                                "type": "integer",
+                                                "minimum": 0,
+                                                "maximum": 1
+                                            },
+                                            "if_pos(3)": {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "integer one or zero",
+                                                "type": "integer",
+                                                "minimum": 0,
+                                                "maximum": 1
+                                            }
+                                        }
+                                    }
+                                },
+                                "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS": {
+                                    "type": "string",
+                                    "description": "Formatted text block for ATOMIC_POSITIONS card WITHOUT constraints. Format: 'X x y z' per line"
+                                },
+                                "CELL_PARAMETERS": {
+                                    "type": "object",
+                                    "additionalProperties": false,
+                                    "properties": {
+                                        "v1": {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "array of 3 number elements schema",
+                                            "type": "array",
+                                            "minItems": 3,
+                                            "maxItems": 3,
+                                            "items": {
+                                                "type": "number"
+                                            }
+                                        },
+                                        "v2": {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "array of 3 number elements schema",
+                                            "type": "array",
+                                            "minItems": 3,
+                                            "maxItems": 3,
+                                            "items": {
+                                                "type": "number"
+                                            }
+                                        },
+                                        "v3": {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "array of 3 number elements schema",
+                                            "type": "array",
+                                            "minItems": 3,
+                                            "maxItems": 3,
+                                            "items": {
+                                                "type": "number"
+                                            }
+                                        }
+                                    }
+                                },
+                                "contextProviderName": {
+                                    "type": "string",
+                                    "const": "qe-pwx",
+                                    "description": "Descriminator for AJV validator"
+                                }
+                            }
+                        },
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "VASP Context Provider Schema",
+                            "description": "Schema for VASPContextProvider that generates context data for VASP POSCAR input files.",
+                            "type": "object",
+                            "properties": {
+                                "POSCAR": {
+                                    "type": "string",
+                                    "description": "POSCAR content for VASP including lattice, atom types, positions and constraints."
+                                },
+                                "POSCAR_WITH_CONSTRAINTS": {
+                                    "type": "string",
+                                    "description": "POSCAR content for VASP including lattice, atom types, positions and constraints. May differ in how constraints are represented."
+                                },
+                                "contextProviderName": {
+                                    "type": "string",
+                                    "const": "vasp",
+                                    "description": "Descriminator for AJV validator"
+                                }
+                            },
+                            "required": [
+                                "POSCAR",
+                                "POSCAR_WITH_CONSTRAINTS",
+                                "contextProviderName"
+                            ]
+                        },
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "VASP NEB Context Provider Schema",
+                            "description": "Schema for VASPNEBContextProvider that generates context data for VASP NEB (nudged elastic band) runs.",
+                            "type": "object",
+                            "properties": {
+                                "FIRST_IMAGE": {
+                                    "type": "string",
+                                    "description": "POSCAR content with constraints for the first NEB image."
+                                },
+                                "LAST_IMAGE": {
+                                    "type": "string",
+                                    "description": "POSCAR content with constraints for the last NEB image."
+                                },
+                                "INTERMEDIATE_IMAGES": {
+                                    "type": "array",
+                                    "description": "POSCAR contents with constraints for all intermediate NEB images.",
+                                    "items": {
+                                        "type": "string"
+                                    }
+                                },
+                                "contextProviderName": {
+                                    "type": "string",
+                                    "const": "vasp-neb",
+                                    "description": "Descriminator for AJV validator"
+                                }
+                            },
+                            "required": [
+                                "FIRST_IMAGE",
+                                "LAST_IMAGE",
+                                "INTERMEDIATE_IMAGES",
+                                "contextProviderName"
+                            ]
+                        }
+                    ],
+                    "discriminator": {
+                        "propertyName": "contextProviderName"
+                    }
+                },
+                "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"
+                }
+            }
+        },
+        {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "cutoffs context item schema",
+            "type": "object",
+            "required": [
+                "name",
+                "isEdited",
+                "data",
+                "extraData"
+            ],
+            "properties": {
+                "name": {
+                    "type": "string",
+                    "const": "cutoffs"
+                },
+                "data": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "Planewave Cutoffs Context Provider Schema",
+                    "description": "Planewave cutoff parameters for electronic wavefunctions and density. Units are specific to simulation engine.",
+                    "type": "object",
+                    "properties": {
+                        "wavefunction": {
+                            "type": "number"
+                        },
+                        "density": {
+                            "type": "number"
+                        }
+                    }
+                },
+                "isEdited": {
+                    "type": "boolean"
+                },
+                "extraData": {
+                    "type": "object"
+                }
+            }
+        },
+        {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "grid context item schema",
+            "type": "object",
+            "required": [
+                "name",
+                "isEdited",
+                "data",
+                "extraData"
+            ],
+            "properties": {
+                "name": {
+                    "type": "string",
+                    "enum": [
+                        "kgrid",
+                        "qgrid",
+                        "igrid"
+                    ]
+                },
+                "data": {
+                    "$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": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "extraData with materialHash schema",
+                    "type": "object",
+                    "required": [
+                        "materialHash"
+                    ],
+                    "properties": {
+                        "materialHash": {
+                            "type": "string"
+                        }
+                    }
+                },
+                "isEdited": {
+                    "type": "boolean"
+                }
+            }
+        },
+        {
+            "$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"
+                }
+            }
+        },
+        {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "hubbard_j context item schema",
+            "type": "object",
+            "required": [
+                "name",
+                "isEdited",
+                "data",
+                "extraData"
+            ],
+            "properties": {
+                "name": {
+                    "type": "string",
+                    "const": "hubbard_j"
+                },
+                "data": {
+                    "$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"
+                }
+            }
+        },
+        {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "hubbard_u context item schema",
+            "type": "object",
+            "required": [
+                "name",
+                "isEdited",
+                "data",
+                "extraData"
+            ],
+            "properties": {
+                "name": {
+                    "type": "string",
+                    "const": "hubbard_u"
+                },
+                "data": {
+                    "$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": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "extraData with materialHash schema",
+                    "type": "object",
+                    "required": [
+                        "materialHash"
+                    ],
+                    "properties": {
+                        "materialHash": {
+                            "type": "string"
+                        }
+                    }
+                },
+                "isEdited": {
+                    "type": "boolean"
+                }
+            }
+        },
+        {
+            "$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": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "Hubbard V Context Provider Schema",
+                    "description": "Hubbard V parameters for DFT+U+V calculation.",
+                    "type": "array",
+                    "minItems": 1,
+                    "items": {
+                        "type": "object",
+                        "properties": {
+                            "atomicSpecies": {
+                                "type": "string",
+                                "title": "Species 1"
+                            },
+                            "siteIndex": {
+                                "type": "integer",
+                                "title": "Site no 1"
+                            },
+                            "atomicOrbital": {
+                                "type": "string",
+                                "title": "Orbital 1"
+                            },
+                            "atomicSpecies2": {
+                                "type": "string",
+                                "title": "Species 2"
+                            },
+                            "siteIndex2": {
+                                "type": "integer",
+                                "title": "Site no 2"
+                            },
+                            "atomicOrbital2": {
+                                "type": "string",
+                                "title": "Orbital 2"
+                            },
+                            "hubbardVValue": {
+                                "type": "number",
+                                "title": "V (eV)"
+                            }
+                        }
+                    }
+                },
+                "isEdited": {
+                    "type": "boolean"
+                },
+                "extraData": {
+                    "type": "object"
+                }
+            }
+        },
+        {
+            "$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": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "Hubbard Legacy Context Provider Schema",
+                    "description": "Hubbard parameters for DFT+U calculation.",
+                    "type": "array",
+                    "uniqueItems": true,
+                    "minItems": 1,
+                    "items": {
+                        "type": "object",
+                        "properties": {
+                            "atomicSpecies": {
+                                "type": "string",
+                                "title": "Atomic species"
+                            },
+                            "atomicSpeciesIndex": {
+                                "type": "integer",
+                                "title": "Species index"
+                            },
+                            "hubbardUValue": {
+                                "type": "number",
+                                "title": "Hubbard U (eV)"
+                            }
+                        }
+                    }
+                },
+                "isEdited": {
+                    "type": "boolean"
+                },
+                "extraData": {
+                    "type": "object"
+                }
+            }
+        },
+        {
+            "$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": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "NEB Data Provider Schema",
+                    "description": "Number of intermediate NEB images.",
+                    "type": "object",
+                    "properties": {
+                        "nImages": {
+                            "type": "number"
+                        }
+                    }
+                },
+                "isEdited": {
+                    "type": "boolean"
+                },
+                "extraData": {
+                    "type": "object"
+                }
+            }
+        },
+        {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "boundaryConditions context item schema",
+            "type": "object",
+            "required": [
+                "name",
+                "isEdited",
+                "data",
+                "extraData"
+            ],
+            "properties": {
+                "name": {
+                    "type": "string",
+                    "const": "boundaryConditions"
+                },
+                "data": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "Boundary Conditions Data Provider Schema",
+                    "type": "object",
+                    "properties": {
+                        "type": {
+                            "type": "string",
+                            "enum": [
+                                "pbc",
+                                "bc1",
+                                "bc2",
+                                "bc3"
+                            ],
+                            "default": "pbc",
+                            "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
+                        },
+                        "offset": {
+                            "type": "number"
+                        },
+                        "electricField": {
+                            "type": "number",
+                            "title": "Electric Field (eV/A)"
+                        },
+                        "targetFermiEnergy": {
+                            "type": "number",
+                            "title": "Target Fermi Energy (eV)"
+                        }
+                    }
+                },
+                "extraData": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "extraData with materialHash schema",
+                    "type": "object",
+                    "required": [
+                        "materialHash"
+                    ],
+                    "properties": {
+                        "materialHash": {
+                            "type": "string"
+                        }
+                    }
+                },
+                "isEdited": {
+                    "type": "boolean"
+                }
+            }
+        },
+        {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "mlSettings context item schema",
+            "type": "object",
+            "required": [
+                "name",
+                "isEdited",
+                "data",
+                "extraData"
+            ],
+            "properties": {
+                "name": {
+                    "type": "string",
+                    "const": "mlSettings"
+                },
+                "data": {
+                    "$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"
+                }
+            }
+        },
+        {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "mlTrainTestSplit context item schema",
+            "type": "object",
+            "required": [
+                "name",
+                "isEdited",
+                "data",
+                "extraData"
+            ],
+            "properties": {
+                "name": {
+                    "type": "string",
+                    "const": "mlTrainTestSplit"
+                },
+                "data": {
+                    "$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"
+                }
+            }
+        },
+        {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "dynamics context item schema",
+            "type": "object",
+            "required": [
+                "name",
+                "isEdited",
+                "data",
+                "extraData"
+            ],
+            "properties": {
+                "name": {
+                    "type": "string",
+                    "const": "dynamics"
+                },
+                "data": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "Ion Dynamics Context Provider Schema",
+                    "description": "Important parameters for molecular dynamics calculation",
+                    "type": "object",
+                    "properties": {
+                        "numberOfSteps": {
+                            "type": "integer",
+                            "title": "numberOfSteps"
+                        },
+                        "timeStep": {
+                            "type": "number",
+                            "title": "timeStep (Hartree a.u.)"
+                        },
+                        "electronMass": {
+                            "type": "number",
+                            "title": "Effective electron mass"
+                        },
+                        "temperature": {
+                            "type": "number",
+                            "title": "Ionic temperature (K)"
+                        }
+                    }
+                },
+                "isEdited": {
+                    "type": "boolean"
+                },
+                "extraData": {
+                    "type": "object"
+                }
+            }
+        },
+        {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "collinearMagnetization context item schema",
+            "type": "object",
+            "required": [
+                "name",
+                "isEdited",
+                "data",
+                "extraData"
+            ],
+            "properties": {
+                "name": {
+                    "type": "string",
+                    "const": "collinearMagnetization"
+                },
+                "data": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "Collinear Magnetization Context Provider Schema",
+                    "description": "Set starting magnetization, can have values in the range [-1, +1].",
+                    "type": "object",
+                    "required": [
+                        "startingMagnetization",
+                        "isTotalMagnetization",
+                        "totalMagnetization"
+                    ],
+                    "properties": {
+                        "startingMagnetization": {
+                            "type": "array",
+                            "items": {
+                                "type": "object",
+                                "required": [
+                                    "atomicSpecies",
+                                    "value",
+                                    "index"
+                                ],
+                                "properties": {
+                                    "atomicSpecies": {
+                                        "type": "string",
+                                        "title": "Atomic species"
+                                    },
+                                    "value": {
+                                        "type": "number",
+                                        "title": "Starting magnetization",
+                                        "minimum": -1,
+                                        "maximum": 1
+                                    },
+                                    "index": {
+                                        "type": "integer",
+                                        "title": "Index"
+                                    }
+                                }
+                            }
+                        },
+                        "isTotalMagnetization": {
+                            "type": "boolean",
+                            "title": "Set total magnetization instead"
+                        },
+                        "totalMagnetization": {
+                            "type": "number",
+                            "title": "Total magnetization"
+                        }
+                    }
+                },
+                "extraData": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "extraData with materialHash schema",
+                    "type": "object",
+                    "required": [
+                        "materialHash"
+                    ],
+                    "properties": {
+                        "materialHash": {
+                            "type": "string"
+                        }
+                    }
+                },
+                "isEdited": {
+                    "type": "boolean"
+                }
+            }
+        },
+        {
+            "$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"
+                }
+            }
+        }
+    ],
+    "discriminator": {
+        "propertyName": "name"
+    }
+}