@mat3ra/esse 2026.5.18-3 → 2026.5.27-0

package/dist/js/schema/workflow/unit/execution.json

@@ -1,26 +1,228 @@
 {
     "$id": "workflow/unit/execution",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "execution unit schema (base)",
+    "title": "execution unit schema",
     "type": "object",
     "required": [
         "application",
+        "context",
+        "executable",
+        "flavor",
         "flowchartId",
         "input",
+        "monitors",
+        "name",
+        "postProcessors",
+        "preProcessors",
+        "results",
         "type"
     ],
-    "additionalProperties": true,
     "properties": {
+        "_id": {
+            "description": "entity identity",
+            "type": "string"
+        },
+        "slug": {
+            "description": "entity slug",
+            "type": "string"
+        },
+        "systemName": {
+            "type": "string"
+        },
+        "schemaVersion": {
+            "description": "entity's schema version. Used to distinct between different schemas.",
+            "type": "string",
+            "default": "2022.8.16"
+        },
+        "name": {
+            "description": "entity name",
+            "type": "string"
+        },
+        "isDefault": {
+            "description": "Identifies that entity is defaultable",
+            "type": "boolean",
+            "default": false
+        },
+        "preProcessors": {
+            "description": "names of the pre-processors for this calculation",
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "runtime item name object schema",
+                "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                "type": "object",
+                "required": [
+                    "name"
+                ],
+                "additionalProperties": true,
+                "properties": {
+                    "name": {
+                        "description": "The name of this item. e.g. scf_accuracy",
+                        "type": "string"
+                    }
+                }
+            }
+        },
+        "postProcessors": {
+            "description": "names of the post-processors for this calculation",
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "runtime item name object schema",
+                "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                "type": "object",
+                "required": [
+                    "name"
+                ],
+                "additionalProperties": true,
+                "properties": {
+                    "name": {
+                        "description": "The name of this item. e.g. scf_accuracy",
+                        "type": "string"
+                    }
+                }
+            }
+        },
+        "monitors": {
+            "description": "names of the monitors for this calculation",
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "runtime item name object schema",
+                "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                "type": "object",
+                "required": [
+                    "name"
+                ],
+                "additionalProperties": true,
+                "properties": {
+                    "name": {
+                        "description": "The name of this item. e.g. scf_accuracy",
+                        "type": "string"
+                    }
+                }
+            }
+        },
+        "results": {
+            "description": "names of the results for this calculation",
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "runtime item name object schema",
+                "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                "type": "object",
+                "required": [
+                    "name"
+                ],
+                "additionalProperties": true,
+                "properties": {
+                    "name": {
+                        "description": "The name of this item. e.g. scf_accuracy",
+                        "type": "string"
+                    }
+                }
+            }
+        },
+        "tags": {
+            "description": "entity tags",
+            "type": "array",
+            "items": {
+                "type": "string"
+            }
+        },
+        "status": {
+            "type": "string",
+            "description": "Status of the unit.",
+            "enum": [
+                "idle",
+                "active",
+                "warning",
+                "error",
+                "finished"
+            ]
+        },
+        "statusTrack": {
+            "type": "array",
+            "items": {
+                "type": "object",
+                "required": [
+                    "trackedAt",
+                    "status"
+                ],
+                "properties": {
+                    "trackedAt": {
+                        "type": "number"
+                    },
+                    "status": {
+                        "type": "string"
+                    },
+                    "repetition": {
+                        "type": "number"
+                    }
+                }
+            }
+        },
+        "isDraft": {
+            "type": "boolean"
+        },
         "type": {
-            "const": "execution",
             "description": "type of the unit",
+            "type": "string",
+            "const": "execution"
+        },
+        "head": {
+            "description": "Whether this unit is the first one to be executed.",
+            "type": "boolean"
+        },
+        "flowchartId": {
+            "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
+            "type": "string"
+        },
+        "next": {
+            "description": "Next unit's flowchartId. If empty, the current unit is the last.",
             "type": "string"
         },
+        "enableRender": {
+            "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
+            "type": "boolean"
+        },
         "application": {
             "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "application schema (base)",
+            "title": "application schema",
             "type": "object",
+            "required": [
+                "build",
+                "name",
+                "shortName",
+                "summary",
+                "version"
+            ],
             "properties": {
+                "_id": {
+                    "description": "entity identity",
+                    "type": "string"
+                },
+                "slug": {
+                    "description": "entity slug",
+                    "type": "string"
+                },
+                "systemName": {
+                    "type": "string"
+                },
+                "schemaVersion": {
+                    "description": "entity's schema version. Used to distinct between different schemas.",
+                    "type": "string",
+                    "default": "2022.8.16"
+                },
+                "name": {
+                    "description": "entity name",
+                    "type": "string"
+                },
+                "isDefault": {
+                    "description": "Identifies that entity is defaultable",
+                    "type": "boolean",
+                    "default": false
+                },
                 "shortName": {
                     "description": "The short name of the application. e.g. qe",
                     "type": "string"
@@ -37,10 +239,9 @@
                     "description": "Application build. e.g. VTST",
                     "type": "string"
                 },
-                "isDefault": {
-                    "description": "Whether the build is the default build",
-                    "type": "boolean",
-                    "default": false
+                "isDefaultVersion": {
+                    "description": "Whether the version is the default version",
+                    "type": "boolean"
                 },
                 "hasAdvancedComputeOptions": {
                     "description": "Whether advanced compute options are present",
@@ -54,6 +255,36 @@
                     "description": "Whether the application is using (being passed during a downstream processing routine) a material structure.",
                     "type": "boolean"
                 },
+                "runConfig": {
+                    "description": "The run configuration of the application",
+                    "type": "object",
+                    "required": [
+                        "commandTemplate",
+                        "outFileName"
+                    ],
+                    "properties": {
+                        "commandTemplate": {
+                            "description": "The command template of the application",
+                            "type": "string"
+                        },
+                        "outFileName": {
+                            "description": "The output file name of the application",
+                            "type": "string"
+                        }
+                    }
+                }
+            }
+        },
+        "executable": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Named defaultable in-memory entity schema",
+            "type": "object",
+            "required": [
+                "applicationName",
+                "applicationVersion",
+                "name"
+            ],
+            "properties": {
                 "_id": {
                     "description": "entity identity",
                     "type": "string"
@@ -73,36 +304,42 @@
                 "name": {
                     "description": "entity name",
                     "type": "string"
-                }
-            }
-        },
-        "executable": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "executable schema",
-            "type": "object",
-            "required": [
-                "name"
-            ],
-            "properties": {
-                "name": {
-                    "description": "The name of the executable. e.g. pw.x",
-                    "type": "string"
                 },
-                "applicationId": {
-                    "description": "_ids of the application this executable belongs to",
-                    "type": "array",
-                    "items": {
-                        "type": "string"
-                    }
+                "isDefault": {
+                    "description": "Identifies that entity is defaultable",
+                    "type": "boolean",
+                    "default": false
                 },
                 "applicationName": {
                     "description": "name of the application this executable belongs to",
                     "type": "string"
                 },
+                "applicationVersion": {
+                    "description": "version of the application this executable belongs to",
+                    "type": "string"
+                },
                 "hasAdvancedComputeOptions": {
                     "description": "Whether advanced compute options are present",
                     "type": "boolean"
-                },
+                }
+            }
+        },
+        "flavor": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "flavor schema",
+            "type": "object",
+            "required": [
+                "applicationName",
+                "applicationVersion",
+                "executableName",
+                "input",
+                "monitors",
+                "name",
+                "postProcessors",
+                "preProcessors",
+                "results"
+            ],
+            "properties": {
                 "_id": {
                     "description": "entity identity",
                     "type": "string"
@@ -119,6 +356,10 @@
                     "type": "string",
                     "default": "2022.8.16"
                 },
+                "name": {
+                    "description": "entity name",
+                    "type": "string"
+                },
                 "isDefault": {
                     "description": "Identifies that entity is defaultable",
                     "type": "boolean",
@@ -129,30 +370,19 @@
                     "type": "array",
                     "items": {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
-                                "type": "object",
-                                "properties": {
-                                    "name": {
-                                        "description": "The name of this item. e.g. scf_accuracy",
-                                        "type": "string"
-                                    }
-                                },
-                                "additionalProperties": true,
-                                "required": [
-                                    "name"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
+                        "title": "runtime item name object schema",
+                        "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                        "type": "object",
+                        "required": [
+                            "name"
+                        ],
+                        "additionalProperties": true,
+                        "properties": {
+                            "name": {
+                                "description": "The name of this item. e.g. scf_accuracy",
                                 "type": "string"
                             }
-                        ]
+                        }
                     }
                 },
                 "postProcessors": {
@@ -160,30 +390,19 @@
                     "type": "array",
                     "items": {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
-                                "type": "object",
-                                "properties": {
-                                    "name": {
-                                        "description": "The name of this item. e.g. scf_accuracy",
-                                        "type": "string"
-                                    }
-                                },
-                                "additionalProperties": true,
-                                "required": [
-                                    "name"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
+                        "title": "runtime item name object schema",
+                        "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                        "type": "object",
+                        "required": [
+                            "name"
+                        ],
+                        "additionalProperties": true,
+                        "properties": {
+                            "name": {
+                                "description": "The name of this item. e.g. scf_accuracy",
                                 "type": "string"
                             }
-                        ]
+                        }
                     }
                 },
                 "monitors": {
@@ -191,30 +410,19 @@
                     "type": "array",
                     "items": {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
-                                "type": "object",
-                                "properties": {
-                                    "name": {
-                                        "description": "The name of this item. e.g. scf_accuracy",
-                                        "type": "string"
-                                    }
-                                },
-                                "additionalProperties": true,
-                                "required": [
-                                    "name"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
+                        "title": "runtime item name object schema",
+                        "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                        "type": "object",
+                        "required": [
+                            "name"
+                        ],
+                        "additionalProperties": true,
+                        "properties": {
+                            "name": {
+                                "description": "The name of this item. e.g. scf_accuracy",
                                 "type": "string"
                             }
-                        ]
+                        }
                     }
                 },
                 "results": {
@@ -222,42 +430,20 @@
                     "type": "array",
                     "items": {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
-                                "type": "object",
-                                "properties": {
-                                    "name": {
-                                        "description": "The name of this item. e.g. scf_accuracy",
-                                        "type": "string"
-                                    }
-                                },
-                                "additionalProperties": true,
-                                "required": [
-                                    "name"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
+                        "title": "runtime item name object schema",
+                        "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                        "type": "object",
+                        "required": [
+                            "name"
+                        ],
+                        "additionalProperties": true,
+                        "properties": {
+                            "name": {
+                                "description": "The name of this item. e.g. scf_accuracy",
                                 "type": "string"
                             }
-                        ]
+                        }
                     }
-                }
-            }
-        },
-        "flavor": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "flavor schema",
-            "type": "object",
-            "properties": {
-                "executableId": {
-                    "description": "_id of the executable this flavor belongs to",
-                    "type": "string"
                 },
                 "executableName": {
                     "description": "name of the executable this flavor belongs to",
@@ -267,6 +453,10 @@
                     "description": "name of the application this flavor belongs to",
                     "type": "string"
                 },
+                "applicationVersion": {
+                    "description": "version of the application this flavor belongs to",
+                    "type": "string"
+                },
                 "input": {
                     "title": "execution unit input schema",
                     "type": "array",
@@ -274,7 +464,9 @@
                         "$schema": "http://json-schema.org/draft-07/schema#",
                         "title": "execution unit input id item schema for physics-based simulation engines",
                         "type": "object",
-                        "additionalProperties": false,
+                        "required": [
+                            "name"
+                        ],
                         "properties": {
                             "templateId": {
                                 "type": "string"
@@ -288,375 +480,1688 @@
                             }
                         }
                     }
-                },
-                "supportedApplicationVersions": {
-                    "description": "list of application versions this flavor supports",
-                    "type": "array",
-                    "items": {
+                }
+            }
+        },
+        "input": {
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "execution unit input item schema",
+                "type": "object",
+                "required": [
+                    "isManuallyChanged",
+                    "template"
+                ],
+                "properties": {
+                    "template": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "template schema",
+                        "type": "object",
+                        "required": [
+                            "applicationName",
+                            "applicationVersion",
+                            "content",
+                            "contextProviders",
+                            "executableName",
+                            "name"
+                        ],
+                        "properties": {
+                            "_id": {
+                                "description": "entity identity",
+                                "type": "string"
+                            },
+                            "slug": {
+                                "description": "entity slug",
+                                "type": "string"
+                            },
+                            "systemName": {
+                                "type": "string"
+                            },
+                            "schemaVersion": {
+                                "description": "entity's schema version. Used to distinct between different schemas.",
+                                "type": "string",
+                                "default": "2022.8.16"
+                            },
+                            "name": {
+                                "description": "entity name",
+                                "type": "string"
+                            },
+                            "executableName": {
+                                "type": "string"
+                            },
+                            "applicationName": {
+                                "type": "string"
+                            },
+                            "applicationVersion": {
+                                "type": "string"
+                            },
+                            "contextProviders": {
+                                "type": "array",
+                                "items": {
+                                    "description": "render context provider names",
+                                    "type": "object",
+                                    "required": [
+                                        "name"
+                                    ],
+                                    "properties": {
+                                        "name": {
+                                            "type": "string",
+                                            "tsType": "ContextProviderNameEnum"
+                                        }
+                                    }
+                                }
+                            },
+                            "content": {
+                                "description": "Content of the template. e.g. &CONTROL    calculation='scf' ...",
+                                "type": "string"
+                            }
+                        }
+                    },
+                    "rendered": {
+                        "description": "Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...",
                         "type": "string"
+                    },
+                    "isManuallyChanged": {
+                        "type": "boolean",
+                        "default": false
                     }
-                },
-                "_id": {
-                    "description": "entity identity",
-                    "type": "string"
-                },
-                "slug": {
-                    "description": "entity slug",
-                    "type": "string"
-                },
-                "systemName": {
-                    "type": "string"
-                },
-                "schemaVersion": {
-                    "description": "entity's schema version. Used to distinct between different schemas.",
-                    "type": "string",
-                    "default": "2022.8.16"
-                },
-                "name": {
-                    "description": "entity name",
-                    "type": "string"
-                },
-                "isDefault": {
-                    "description": "Identifies that entity is defaultable",
-                    "type": "boolean",
-                    "default": false
-                },
-                "preProcessors": {
-                    "description": "names of the pre-processors for this calculation",
-                    "type": "array",
-                    "items": {
+                }
+            }
+        },
+        "context": {
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "context item schema",
+                "oneOf": [
+                    {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
+                        "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": {
                                 "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
+                                "title": "extraData with materialHash schema",
                                 "type": "object",
+                                "required": [
+                                    "materialHash"
+                                ],
                                 "properties": {
-                                    "name": {
-                                        "description": "The name of this item. e.g. scf_accuracy",
+                                    "materialHash": {
                                         "type": "string"
                                     }
-                                },
-                                "additionalProperties": true,
-                                "required": [
-                                    "name"
-                                ]
+                                }
                             },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
-                                "type": "string"
+                            "isEdited": {
+                                "type": "boolean"
                             }
-                        ]
-                    }
-                },
-                "postProcessors": {
-                    "description": "names of the post-processors for this calculation",
-                    "type": "array",
-                    "items": {
+                        }
+                    },
+                    {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
+                        "title": "cutoffs context item schema",
+                        "type": "object",
+                        "required": [
+                            "name",
+                            "isEdited",
+                            "data",
+                            "extraData"
+                        ],
+                        "properties": {
+                            "name": {
+                                "type": "string",
+                                "const": "cutoffs"
+                            },
+                            "data": {
                                 "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result 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": {
-                                    "name": {
-                                        "description": "The name of this item. e.g. scf_accuracy",
-                                        "type": "string"
+                                    "wavefunction": {
+                                        "type": "number"
+                                    },
+                                    "density": {
+                                        "type": "number"
                                     }
-                                },
-                                "additionalProperties": true,
-                                "required": [
-                                    "name"
+                                }
+                            },
+                            "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": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
-                                "type": "string"
+                                "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": {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "extraData with materialHash schema",
+                                "type": "object",
+                                "required": [
+                                    "materialHash"
+                                ],
+                                "properties": {
+                                    "materialHash": {
+                                        "type": "string"
+                                    }
+                                }
+                            },
+                            "isEdited": {
+                                "type": "boolean"
                             }
-                        ]
-                    }
-                },
-                "monitors": {
-                    "description": "names of the monitors for this calculation",
-                    "type": "array",
-                    "items": {
+                        }
+                    },
+                    {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
+                        "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": "name result schema",
+                                "title": "extraData with materialHash schema",
                                 "type": "object",
+                                "required": [
+                                    "materialHash"
+                                ],
                                 "properties": {
-                                    "name": {
-                                        "description": "The name of this item. e.g. scf_accuracy",
+                                    "materialHash": {
                                         "type": "string"
                                     }
-                                },
-                                "additionalProperties": true,
-                                "required": [
-                                    "name"
-                                ]
+                                }
+                            },
+                            "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": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
-                                "type": "string"
+                                "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"
                             }
-                        ]
-                    }
-                },
-                "results": {
-                    "description": "names of the results for this calculation",
-                    "type": "array",
-                    "items": {
+                        }
+                    },
+                    {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
+                        "title": "hubbard_u context item schema",
+                        "type": "object",
+                        "required": [
+                            "name",
+                            "isEdited",
+                            "data",
+                            "extraData"
+                        ],
+                        "properties": {
+                            "name": {
+                                "type": "string",
+                                "const": "hubbard_u"
+                            },
+                            "data": {
                                 "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result 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": {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "extraData with materialHash schema",
                                 "type": "object",
+                                "required": [
+                                    "materialHash"
+                                ],
                                 "properties": {
-                                    "name": {
-                                        "description": "The name of this item. e.g. scf_accuracy",
+                                    "materialHash": {
                                         "type": "string"
                                     }
-                                },
-                                "additionalProperties": true,
-                                "required": [
-                                    "name"
-                                ]
+                                }
                             },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
-                                "type": "string"
+                            "isEdited": {
+                                "type": "boolean"
                             }
-                        ]
-                    }
-                }
-            }
-        },
-        "input": {
-            "description": "unit input (type to be specified by the application's execution unit)"
-        },
-        "_id": {
-            "type": "string",
-            "description": "entity identity"
-        },
-        "isDraft": {
-            "type": "boolean"
-        },
-        "name": {
-            "description": "name of the unit. e.g. pw_scf",
-            "type": "string"
-        },
-        "status": {
-            "description": "Status of the unit.",
-            "type": "string",
-            "enum": [
-                "idle",
-                "active",
-                "warning",
-                "error",
-                "finished"
-            ]
-        },
-        "head": {
-            "description": "Whether this unit is the first one to be executed.",
-            "type": "boolean"
-        },
-        "flowchartId": {
-            "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
-            "type": "string"
-        },
-        "next": {
-            "description": "Next unit's flowchartId. If empty, the current unit is the last.",
-            "type": "string"
-        },
-        "enableRender": {
-            "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
-            "type": "boolean"
-        },
-        "context": {
-            "type": "object"
-        },
-        "slug": {
-            "description": "entity slug",
-            "type": "string"
-        },
-        "systemName": {
-            "type": "string"
-        },
-        "schemaVersion": {
-            "description": "entity's schema version. Used to distinct between different schemas.",
-            "type": "string",
-            "default": "2022.8.16"
-        },
-        "isDefault": {
-            "description": "Identifies that entity is defaultable",
-            "type": "boolean",
-            "default": false
-        },
-        "preProcessors": {
-            "description": "names of the pre-processors for this calculation",
-            "type": "array",
-            "items": {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "runtime item schema",
-                "oneOf": [
+                        }
+                    },
                     {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "name result schema",
+                        "title": "hubbard_v context item schema",
                         "type": "object",
+                        "required": [
+                            "name",
+                            "isEdited",
+                            "data",
+                            "extraData"
+                        ],
                         "properties": {
                             "name": {
-                                "description": "The name of this item. e.g. scf_accuracy",
-                                "type": "string"
+                                "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"
                             }
-                        },
-                        "additionalProperties": true,
-                        "required": [
-                            "name"
-                        ]
+                        }
                     },
                     {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "RuntimeItemString",
-                        "description": "name of runtime item in shortened notation",
-                        "type": "string"
-                    }
-                ]
-            }
-        },
-        "postProcessors": {
-            "description": "names of the post-processors for this calculation",
-            "type": "array",
-            "items": {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "runtime item schema",
-                "oneOf": [
+                        "title": "hubbard_legacy context item schema",
+                        "type": "object",
+                        "required": [
+                            "name",
+                            "isEdited",
+                            "data",
+                            "extraData"
+                        ],
+                        "properties": {
+                            "name": {
+                                "type": "string",
+                                "const": "hubbard_legacy"
+                            },
+                            "data": {
+                                "$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"
+                            }
+                        }
+                    },
                     {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "name result schema",
+                        "title": "neb context item schema",
                         "type": "object",
+                        "required": [
+                            "name",
+                            "isEdited",
+                            "data",
+                            "extraData"
+                        ],
                         "properties": {
                             "name": {
-                                "description": "The name of this item. e.g. scf_accuracy",
-                                "type": "string"
+                                "type": "string",
+                                "const": "neb"
+                            },
+                            "data": {
+                                "$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"
                             }
-                        },
-                        "additionalProperties": true,
-                        "required": [
-                            "name"
-                        ]
+                        }
                     },
                     {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "RuntimeItemString",
-                        "description": "name of runtime item in shortened notation",
-                        "type": "string"
-                    }
-                ]
-            }
-        },
-        "monitors": {
-            "description": "names of the monitors for this calculation",
-            "type": "array",
-            "items": {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "runtime item schema",
-                "oneOf": [
+                        "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"
+                            }
+                        }
+                    },
                     {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "name result schema",
+                        "title": "mlSettings context item schema",
                         "type": "object",
+                        "required": [
+                            "name",
+                            "isEdited",
+                            "data",
+                            "extraData"
+                        ],
                         "properties": {
                             "name": {
-                                "description": "The name of this item. e.g. scf_accuracy",
-                                "type": "string"
+                                "type": "string",
+                                "const": "mlSettings"
+                            },
+                            "data": {
+                                "$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"
                             }
-                        },
-                        "additionalProperties": true,
-                        "required": [
-                            "name"
-                        ]
+                        }
                     },
                     {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "RuntimeItemString",
-                        "description": "name of runtime item in shortened notation",
-                        "type": "string"
-                    }
-                ]
-            }
-        },
-        "results": {
-            "description": "names of the results for this calculation",
-            "type": "array",
-            "items": {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "runtime item schema",
-                "oneOf": [
+                        "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": "name result schema",
+                        "title": "dynamics context item schema",
                         "type": "object",
+                        "required": [
+                            "name",
+                            "isEdited",
+                            "data",
+                            "extraData"
+                        ],
                         "properties": {
                             "name": {
-                                "description": "The name of this item. e.g. scf_accuracy",
-                                "type": "string"
+                                "type": "string",
+                                "const": "dynamics"
+                            },
+                            "data": {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "Ion Dynamics Context Provider Schema",
+                                "description": "Important parameters for molecular dynamics calculation",
+                                "type": "object",
+                                "properties": {
+                                    "numberOfSteps": {
+                                        "type": "integer",
+                                        "title": "numberOfSteps"
+                                    },
+                                    "timeStep": {
+                                        "type": "number",
+                                        "title": "timeStep (Hartree a.u.)"
+                                    },
+                                    "electronMass": {
+                                        "type": "number",
+                                        "title": "Effective electron mass"
+                                    },
+                                    "temperature": {
+                                        "type": "number",
+                                        "title": "Ionic temperature (K)"
+                                    }
+                                }
+                            },
+                            "isEdited": {
+                                "type": "boolean"
+                            },
+                            "extraData": {
+                                "type": "object"
                             }
-                        },
-                        "additionalProperties": true,
+                        }
+                    },
+                    {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "collinearMagnetization context item schema",
+                        "type": "object",
                         "required": [
-                            "name"
-                        ]
+                            "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"
+                            }
+                        }
                     },
                     {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "RuntimeItemString",
-                        "description": "name of runtime item in shortened notation",
-                        "type": "string"
+                        "title": "nonCollinearMagnetization context item schema",
+                        "type": "object",
+                        "required": [
+                            "name",
+                            "isEdited",
+                            "data",
+                            "extraData"
+                        ],
+                        "properties": {
+                            "name": {
+                                "type": "string",
+                                "const": "nonCollinearMagnetization"
+                            },
+                            "data": {
+                                "$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"
+                            }
+                        }
                     }
-                ]
-            }
-        },
-        "tags": {
-            "description": "entity tags",
-            "type": "array",
-            "items": {
-                "type": "string"
-            }
-        },
-        "statusTrack": {
-            "type": "array",
-            "items": {
-                "type": "object",
-                "required": [
-                    "trackedAt",
-                    "status"
                 ],
-                "properties": {
-                    "trackedAt": {
-                        "type": "number"
-                    },
-                    "status": {
-                        "type": "string"
-                    },
-                    "repetition": {
-                        "type": "number"
-                    }
+                "discriminator": {
+                    "propertyName": "name"
                 }
             }
         }