@mat3ra/esse 2026.5.18-3 → 2026.5.27-0

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

@@ -11,17 +11,184 @@
             "required": [
                 "flowchartId",
                 "input",
+                "monitors",
+                "name",
+                "postProcessors",
+                "preProcessors",
+                "results",
                 "source",
                 "subtype",
                 "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": "io",
                     "description": "type of the unit",
+                    "type": "string",
+                    "const": "io"
+                },
+                "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"
+                },
                 "subtype": {
                     "enum": [
                         "input",
@@ -32,19 +199,23 @@
                 "source": {
                     "enum": [
                         "api",
-                        "db",
                         "object_storage"
                     ]
                 },
                 "input": {
                     "type": "array",
                     "items": {
+                        "type": "object",
                         "oneOf": [
                             {
                                 "$schema": "http://json-schema.org/draft-07/schema#",
                                 "title": "data IO rest API input schema",
                                 "type": "object",
                                 "properties": {
+                                    "type": {
+                                        "type": "string",
+                                        "const": "api"
+                                    },
                                     "endpoint": {
                                         "description": "rest API endpoint",
                                         "type": "string"
@@ -59,48 +230,9 @@
                                     }
                                 },
                                 "required": [
+                                    "type",
                                     "endpoint",
                                     "endpoint_options"
-                                ],
-                                "additionalProperties": true
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "data IO database input/output schema",
-                                "type": "object",
-                                "oneOf": [
-                                    {
-                                        "properties": {
-                                            "ids": {
-                                                "description": "IDs of item to retrieve from db",
-                                                "type": "array",
-                                                "items": {
-                                                    "type": "string"
-                                                }
-                                            }
-                                        },
-                                        "required": [
-                                            "ids"
-                                        ],
-                                        "additionalProperties": true
-                                    },
-                                    {
-                                        "properties": {
-                                            "collection": {
-                                                "description": "db collection name",
-                                                "type": "string"
-                                            },
-                                            "draft": {
-                                                "description": "whether the result should be saved as draft",
-                                                "type": "boolean"
-                                            }
-                                        },
-                                        "required": [
-                                            "collection",
-                                            "draft"
-                                        ],
-                                        "additionalProperties": true
-                                    }
                                 ]
                             },
                             {
@@ -108,10 +240,14 @@
                                 "title": "object_storage io schema",
                                 "type": "object",
                                 "required": [
+                                    "type",
                                     "objectData"
                                 ],
-                                "additionalProperties": true,
                                 "properties": {
+                                    "type": {
+                                        "type": "string",
+                                        "const": "object_storage"
+                                    },
                                     "objectData": {
                                         "$schema": "http://json-schema.org/draft-07/schema#",
                                         "title": "Object Storage Container Data",
@@ -162,50 +298,37 @@
                                     }
                                 }
                             }
-                        ]
+                        ],
+                        "discriminator": {
+                            "propertyName": "type"
+                        }
                     }
-                },
+                }
+            }
+        },
+        {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "condition unit schema",
+            "type": "object",
+            "required": [
+                "else",
+                "flowchartId",
+                "input",
+                "maxOccurrences",
+                "monitors",
+                "name",
+                "postProcessors",
+                "preProcessors",
+                "results",
+                "statement",
+                "then",
+                "type"
+            ],
+            "properties": {
                 "_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.",
+                    "description": "entity identity",
                     "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"
@@ -218,6 +341,10 @@
                     "type": "string",
                     "default": "2022.8.16"
                 },
+                "name": {
+                    "description": "entity name",
+                    "type": "string"
+                },
                 "isDefault": {
                     "description": "Identifies that entity is defaultable",
                     "type": "boolean",
@@ -228,30 +355,19 @@
                     "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"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
+                        "title": "runtime item name object schema",
+                        "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                        "type": "object",
+                        "required": [
+                            "name"
+                        ],
+                        "additionalProperties": true,
+                        "properties": {
+                            "name": {
+                                "description": "The name of this item. e.g. scf_accuracy",
                                 "type": "string"
                             }
-                        ]
+                        }
                     }
                 },
                 "postProcessors": {
@@ -259,30 +375,19 @@
                     "type": "array",
                     "items": {
                         "$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": {
@@ -290,30 +395,19 @@
                     "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"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
+                        "title": "runtime item name object schema",
+                        "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                        "type": "object",
+                        "required": [
+                            "name"
+                        ],
+                        "additionalProperties": true,
+                        "properties": {
+                            "name": {
+                                "description": "The name of this item. e.g. scf_accuracy",
                                 "type": "string"
                             }
-                        ]
+                        }
                     }
                 },
                 "results": {
@@ -321,30 +415,19 @@
                     "type": "array",
                     "items": {
                         "$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"
                             }
-                        ]
+                        }
                     }
                 },
                 "tags": {
@@ -354,6 +437,17 @@
                         "type": "string"
                     }
                 },
+                "status": {
+                    "type": "string",
+                    "description": "Status of the unit.",
+                    "enum": [
+                        "idle",
+                        "active",
+                        "warning",
+                        "error",
+                        "finished"
+                    ]
+                },
                 "statusTrack": {
                     "type": "array",
                     "items": {
@@ -374,94 +468,94 @@
                             }
                         }
                     }
-                }
-            }
-        },
-        {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "reduce unit schema",
-            "type": "object",
-            "required": [
-                "flowchartId",
-                "input",
-                "mapFlowchartId",
-                "type"
-            ],
-            "additionalProperties": true,
-            "properties": {
+                },
+                "isDraft": {
+                    "type": "boolean"
+                },
                 "type": {
-                    "const": "reduce",
                     "description": "type of the unit",
+                    "type": "string",
+                    "const": "condition"
+                },
+                "head": {
+                    "description": "Whether this unit is the first one to be executed.",
+                    "type": "boolean"
+                },
+                "flowchartId": {
+                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
                     "type": "string"
                 },
-                "mapFlowchartId": {
-                    "description": "corresponding map unit flowchart ID",
+                "next": {
+                    "description": "Next unit's flowchartId. If empty, the current unit is the last.",
                     "type": "string"
                 },
+                "enableRender": {
+                    "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
+                    "type": "boolean"
+                },
                 "input": {
-                    "description": "input information for reduce unit",
+                    "description": "Input information for condition.",
                     "type": "array",
                     "items": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "workflow unit input schema",
                         "type": "object",
                         "required": [
-                            "operation",
-                            "arguments"
+                            "scope",
+                            "name"
                         ],
                         "properties": {
-                            "operation": {
-                                "description": "reduce operation, e.g. aggregate",
+                            "scope": {
+                                "description": "Scope of the variable. e.g. 'global' or 'flowchart_id_2'",
                                 "type": "string"
                             },
-                            "arguments": {
-                                "description": "arguments which are passed to reduce operation function",
-                                "type": "array",
-                                "items": {
-                                    "type": "string"
-                                }
+                            "name": {
+                                "description": "Name of the input data. e.g. total_energy",
+                                "type": "string"
                             }
                         }
                     }
                 },
-                "_id": {
-                    "type": "string",
-                    "description": "entity identity"
-                },
-                "isDraft": {
-                    "type": "boolean"
-                },
-                "name": {
-                    "description": "name of the unit. e.g. pw_scf",
+                "statement": {
+                    "description": "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'",
                     "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.",
+                "then": {
+                    "description": "Flowchart ID reference for `then` part of the condition.",
                     "type": "string"
                 },
-                "next": {
-                    "description": "Next unit's flowchartId. If empty, the current unit is the last.",
+                "else": {
+                    "description": "Flowchart ID reference for `else` part of the condition.",
                     "type": "string"
                 },
-                "enableRender": {
-                    "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
-                    "type": "boolean"
+                "maxOccurrences": {
+                    "description": "Maximum occurrence of the condition, usable for loops.",
+                    "type": "integer"
                 },
-                "context": {
-                    "type": "object"
+                "throwException": {
+                    "description": "Throw exception on reaching to maximum occurence.",
+                    "type": "boolean"
+                }
+            }
+        },
+        {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "assertion unit schema",
+            "type": "object",
+            "required": [
+                "flowchartId",
+                "monitors",
+                "name",
+                "postProcessors",
+                "preProcessors",
+                "results",
+                "statement",
+                "type"
+            ],
+            "properties": {
+                "_id": {
+                    "description": "entity identity",
+                    "type": "string"
                 },
                 "slug": {
                     "description": "entity slug",
@@ -475,6 +569,10 @@
                     "type": "string",
                     "default": "2022.8.16"
                 },
+                "name": {
+                    "description": "entity name",
+                    "type": "string"
+                },
                 "isDefault": {
                     "description": "Identifies that entity is defaultable",
                     "type": "boolean",
@@ -485,30 +583,19 @@
                     "type": "array",
                     "items": {
                         "$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": {
@@ -516,30 +603,19 @@
                     "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"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
+                        "title": "runtime item name object schema",
+                        "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                        "type": "object",
+                        "required": [
+                            "name"
+                        ],
+                        "additionalProperties": true,
+                        "properties": {
+                            "name": {
+                                "description": "The name of this item. e.g. scf_accuracy",
                                 "type": "string"
                             }
-                        ]
+                        }
                     }
                 },
                 "monitors": {
@@ -547,61 +623,39 @@
                     "type": "array",
                     "items": {
                         "$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",
-                                "type": "string"
-                            }
-                        ]
-                    }
-                },
+                        "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": {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
-                                "$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"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
+                        "title": "runtime item name object schema",
+                        "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                        "type": "object",
+                        "required": [
+                            "name"
+                        ],
+                        "additionalProperties": true,
+                        "properties": {
+                            "name": {
+                                "description": "The name of this item. e.g. scf_accuracy",
                                 "type": "string"
                             }
-                        ]
+                        }
                     }
                 },
                 "tags": {
@@ -611,6 +665,17 @@
                         "type": "string"
                     }
                 },
+                "status": {
+                    "type": "string",
+                    "description": "Status of the unit.",
+                    "enum": [
+                        "idle",
+                        "active",
+                        "warning",
+                        "error",
+                        "finished"
+                    ]
+                },
                 "statusTrack": {
                     "type": "array",
                     "items": {
@@ -631,93 +696,14 @@
                             }
                         }
                     }
-                }
-            }
-        },
-        {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "condition unit schema",
-            "type": "object",
-            "required": [
-                "else",
-                "flowchartId",
-                "input",
-                "maxOccurrences",
-                "statement",
-                "then",
-                "type"
-            ],
-            "additionalProperties": true,
-            "properties": {
-                "type": {
-                    "const": "condition",
-                    "description": "type of the unit",
-                    "type": "string"
-                },
-                "input": {
-                    "description": "Input information for condition.",
-                    "type": "array",
-                    "items": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "workflow unit input schema",
-                        "type": "object",
-                        "required": [
-                            "scope",
-                            "name"
-                        ],
-                        "properties": {
-                            "scope": {
-                                "description": "Scope of the variable. e.g. 'global' or 'flowchart_id_2'",
-                                "type": "string"
-                            },
-                            "name": {
-                                "description": "Name of the input data. e.g. total_energy",
-                                "type": "string"
-                            }
-                        }
-                    }
-                },
-                "statement": {
-                    "description": "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'",
-                    "type": "string"
-                },
-                "then": {
-                    "description": "Flowchart ID reference for `then` part of the condition.",
-                    "type": "string"
-                },
-                "else": {
-                    "description": "Flowchart ID reference for `else` part of the condition.",
-                    "type": "string"
-                },
-                "maxOccurrences": {
-                    "description": "Maximum occurrence of the condition, usable for loops.",
-                    "type": "integer"
-                },
-                "throwException": {
-                    "description": "Throw exception on reaching to maximum occurence.",
-                    "type": "boolean"
-                },
-                "_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": {
+                    "description": "type of the unit",
                     "type": "string",
-                    "enum": [
-                        "idle",
-                        "active",
-                        "warning",
-                        "error",
-                        "finished"
-                    ]
+                    "const": "assertion"
                 },
                 "head": {
                     "description": "Whether this unit is the first one to be executed.",
@@ -735,8 +721,38 @@
                     "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
                     "type": "boolean"
                 },
-                "context": {
-                    "type": "object"
+                "statement": {
+                    "type": "string",
+                    "description": "The statement to be evaluated"
+                },
+                "errorMessage": {
+                    "type": "string",
+                    "description": "The error message to be displayed if the assertion fails"
+                }
+            }
+        },
+        {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "execution unit schema",
+            "type": "object",
+            "required": [
+                "application",
+                "context",
+                "executable",
+                "flavor",
+                "flowchartId",
+                "input",
+                "monitors",
+                "name",
+                "postProcessors",
+                "preProcessors",
+                "results",
+                "type"
+            ],
+            "properties": {
+                "_id": {
+                    "description": "entity identity",
+                    "type": "string"
                 },
                 "slug": {
                     "description": "entity slug",
@@ -750,6 +766,10 @@
                     "type": "string",
                     "default": "2022.8.16"
                 },
+                "name": {
+                    "description": "entity name",
+                    "type": "string"
+                },
                 "isDefault": {
                     "description": "Identifies that entity is defaultable",
                     "type": "boolean",
@@ -760,30 +780,19 @@
                     "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"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
+                        "title": "runtime item name object schema",
+                        "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                        "type": "object",
+                        "required": [
+                            "name"
+                        ],
+                        "additionalProperties": true,
+                        "properties": {
+                            "name": {
+                                "description": "The name of this item. e.g. scf_accuracy",
                                 "type": "string"
                             }
-                        ]
+                        }
                     }
                 },
                 "postProcessors": {
@@ -791,30 +800,19 @@
                     "type": "array",
                     "items": {
                         "$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": {
@@ -822,30 +820,19 @@
                     "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"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
+                        "title": "runtime item name object schema",
+                        "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                        "type": "object",
+                        "required": [
+                            "name"
+                        ],
+                        "additionalProperties": true,
+                        "properties": {
+                            "name": {
+                                "description": "The name of this item. e.g. scf_accuracy",
                                 "type": "string"
                             }
-                        ]
+                        }
                     }
                 },
                 "results": {
@@ -853,30 +840,19 @@
                     "type": "array",
                     "items": {
                         "$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"
                             }
-                        ]
+                        }
                     }
                 },
                 "tags": {
@@ -886,13 +862,24 @@
                         "type": "string"
                     }
                 },
-                "statusTrack": {
-                    "type": "array",
-                    "items": {
-                        "type": "object",
-                        "required": [
-                            "trackedAt",
-                            "status"
+                "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": {
@@ -906,55 +893,14 @@
                             }
                         }
                     }
-                }
-            }
-        },
-        {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "assertion unit schema",
-            "type": "object",
-            "required": [
-                "flowchartId",
-                "name",
-                "statement",
-                "type"
-            ],
-            "additionalProperties": true,
-            "properties": {
-                "type": {
-                    "const": "assertion",
-                    "description": "type of the unit",
-                    "type": "string"
-                },
-                "statement": {
-                    "type": "string",
-                    "description": "The statement to be evaluated"
-                },
-                "errorMessage": {
-                    "type": "string",
-                    "description": "The error message to be displayed if the assertion fails"
-                },
-                "_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": {
+                    "description": "type of the unit",
                     "type": "string",
-                    "enum": [
-                        "idle",
-                        "active",
-                        "warning",
-                        "error",
-                        "finished"
-                    ]
+                    "const": "execution"
                 },
                 "head": {
                     "description": "Whether this unit is the first one to be executed.",
@@ -972,202 +918,43 @@
                     "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": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
-                                "type": "object",
-                                "properties": {
-                                    "name": {
-                                        "description": "The name of this item. e.g. scf_accuracy",
-                                        "type": "string"
-                                    }
-                                },
-                                "additionalProperties": true,
-                                "required": [
-                                    "name"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
-                                "type": "string"
-                            }
-                        ]
-                    }
-                },
-                "postProcessors": {
-                    "description": "names of the post-processors for this calculation",
-                    "type": "array",
-                    "items": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
-                                "$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"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
-                                "type": "string"
-                            }
-                        ]
-                    }
-                },
-                "monitors": {
-                    "description": "names of the monitors for this calculation",
-                    "type": "array",
-                    "items": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
-                                "type": "object",
-                                "properties": {
-                                    "name": {
-                                        "description": "The name of this item. e.g. scf_accuracy",
-                                        "type": "string"
-                                    }
-                                },
-                                "additionalProperties": true,
-                                "required": [
-                                    "name"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
-                                "type": "string"
-                            }
-                        ]
-                    }
-                },
-                "results": {
-                    "description": "names of the results for this calculation",
-                    "type": "array",
-                    "items": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
-                                "$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"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
-                                "type": "string"
-                            }
-                        ]
-                    }
-                },
-                "tags": {
-                    "description": "entity tags",
-                    "type": "array",
-                    "items": {
-                        "type": "string"
-                    }
-                },
-                "statusTrack": {
-                    "type": "array",
-                    "items": {
-                        "type": "object",
-                        "required": [
-                            "trackedAt",
-                            "status"
-                        ],
-                        "properties": {
-                            "trackedAt": {
-                                "type": "number"
-                            },
-                            "status": {
-                                "type": "string"
-                            },
-                            "repetition": {
-                                "type": "number"
-                            }
-                        }
-                    }
-                }
-            }
-        },
-        {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "execution unit schema (base)",
-            "type": "object",
-            "required": [
-                "application",
-                "flowchartId",
-                "input",
-                "type"
-            ],
-            "additionalProperties": true,
-            "properties": {
-                "type": {
-                    "const": "execution",
-                    "description": "type of the unit",
-                    "type": "string"
-                },
                 "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"
@@ -1184,10 +971,9 @@
                             "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",
@@ -1201,6 +987,36 @@
                             "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"
@@ -1220,36 +1036,42 @@
                         "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"
@@ -1266,6 +1088,10 @@
                             "type": "string",
                             "default": "2022.8.16"
                         },
+                        "name": {
+                            "description": "entity name",
+                            "type": "string"
+                        },
                         "isDefault": {
                             "description": "Identifies that entity is defaultable",
                             "type": "boolean",
@@ -1276,30 +1102,19 @@
                             "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"
-                                        ]
-                                    },
-                                    {
-                                        "$schema": "http://json-schema.org/draft-07/schema#",
-                                        "title": "RuntimeItemString",
-                                        "description": "name of runtime item in shortened notation",
+                                "title": "runtime item name object schema",
+                                "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                                "type": "object",
+                                "required": [
+                                    "name"
+                                ],
+                                "additionalProperties": true,
+                                "properties": {
+                                    "name": {
+                                        "description": "The name of this item. e.g. scf_accuracy",
                                         "type": "string"
                                     }
-                                ]
+                                }
                             }
                         },
                         "postProcessors": {
@@ -1307,30 +1122,19 @@
                             "type": "array",
                             "items": {
                                 "$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": {
@@ -1338,30 +1142,19 @@
                             "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"
-                                        ]
-                                    },
-                                    {
-                                        "$schema": "http://json-schema.org/draft-07/schema#",
-                                        "title": "RuntimeItemString",
-                                        "description": "name of runtime item in shortened notation",
+                                "title": "runtime item name object schema",
+                                "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                                "type": "object",
+                                "required": [
+                                    "name"
+                                ],
+                                "additionalProperties": true,
+                                "properties": {
+                                    "name": {
+                                        "description": "The name of this item. e.g. scf_accuracy",
                                         "type": "string"
                                     }
-                                ]
+                                }
                             }
                         },
                         "results": {
@@ -1369,42 +1162,20 @@
                             "type": "array",
                             "items": {
                                 "$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": {
-                    "$schema": "http://json-schema.org/draft-07/schema#",
-                    "title": "flavor schema",
-                    "type": "object",
-                    "properties": {
-                        "executableId": {
-                            "description": "_id of the executable this flavor belongs to",
-                            "type": "string"
                         },
                         "executableName": {
                             "description": "name of the executable this flavor belongs to",
@@ -1414,6 +1185,10 @@
                             "description": "name of the application this flavor belongs to",
                             "type": "string"
                         },
+                        "applicationVersion": {
+                            "description": "version of the application this flavor belongs to",
+                            "type": "string"
+                        },
                         "input": {
                             "title": "execution unit input schema",
                             "type": "array",
@@ -1421,7 +1196,9 @@
                                 "$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"
@@ -1435,724 +1212,1713 @@
                                     }
                                 }
                             }
-                        },
-                        "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"
-                                        ]
+                                        }
                                     },
-                                    {
-                                        "$schema": "http://json-schema.org/draft-07/schema#",
-                                        "title": "RuntimeItemString",
-                                        "description": "name of runtime item in shortened notation",
-                                        "type": "string"
+                                    "isEdited": {
+                                        "type": "boolean"
+                                    },
+                                    "extraData": {
+                                        "type": "object"
                                     }
-                                ]
-                            }
-                        },
-                        "monitors": {
-                            "description": "names of the monitors for this calculation",
-                            "type": "array",
-                            "items": {
+                                }
+                            },
+                            {
                                 "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "runtime item schema",
-                                "oneOf": [
-                                    {
+                                "title": "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": "name result schema",
+                                        "title": "Points Grid Data Provider Schema",
+                                        "description": "3D grid with shifts for k-point or q-point sampling.",
                                         "type": "object",
+                                        "required": [
+                                            "dimensions",
+                                            "gridMetricType",
+                                            "gridMetricValue"
+                                        ],
                                         "properties": {
-                                            "name": {
-                                                "description": "The name of this item. e.g. scf_accuracy",
-                                                "type": "string"
+                                            "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"
                                             }
-                                        },
-                                        "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": {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "runtime item schema",
-                                "oneOf": [
-                                    {
+                                    "extraData": {
                                         "$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"
                                     }
-                                ]
-                            }
-                        }
-                    }
-                },
-                "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": [
+                                }
+                            },
                             {
                                 "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
+                                "title": "path context item schema",
                                 "type": "object",
+                                "required": [
+                                    "name",
+                                    "isEdited",
+                                    "data",
+                                    "extraData"
+                                ],
                                 "properties": {
                                     "name": {
-                                        "description": "The name of this item. e.g. scf_accuracy",
-                                        "type": "string"
+                                        "type": "string",
+                                        "enum": [
+                                            "qpath",
+                                            "ipath",
+                                            "kpath",
+                                            "explicitKPath",
+                                            "explicitKPath2PIBA"
+                                        ]
+                                    },
+                                    "data": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "Points Path Data Provider Schema",
+                                        "description": "Path in reciprocal space for band structure calculations. User-editable and persisted fields only (coordinates are derived at render time).",
+                                        "type": "array",
+                                        "minItems": 1,
+                                        "items": {
+                                            "type": "object",
+                                            "required": [
+                                                "point",
+                                                "steps"
+                                            ],
+                                            "properties": {
+                                                "point": {
+                                                    "type": "string"
+                                                },
+                                                "steps": {
+                                                    "type": "number"
+                                                }
+                                            }
+                                        }
+                                    },
+                                    "extraData": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "extraData with materialHash schema",
+                                        "type": "object",
+                                        "required": [
+                                            "materialHash"
+                                        ],
+                                        "properties": {
+                                            "materialHash": {
+                                                "type": "string"
+                                            }
+                                        }
+                                    },
+                                    "isEdited": {
+                                        "type": "boolean"
                                     }
-                                },
-                                "additionalProperties": true,
-                                "required": [
-                                    "name"
-                                ]
+                                }
                             },
                             {
                                 "$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": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
+                                "title": "hubbard_j 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_j"
+                                    },
+                                    "data": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "Hubbard J Context Provider Schema",
+                                        "description": "Hubbard parameters for DFT+U+J calculation.",
+                                        "type": "array",
+                                        "minItems": 1,
+                                        "items": {
+                                            "type": "object",
+                                            "properties": {
+                                                "paramType": {
+                                                    "type": "string",
+                                                    "title": "Species",
+                                                    "enum": [
+                                                        "U",
+                                                        "J",
+                                                        "B",
+                                                        "E2",
+                                                        "E3"
+                                                    ]
+                                                },
+                                                "atomicSpecies": {
+                                                    "type": "string",
+                                                    "title": "Species"
+                                                },
+                                                "atomicOrbital": {
+                                                    "type": "string",
+                                                    "title": "Orbital"
+                                                },
+                                                "value": {
+                                                    "type": "number",
+                                                    "title": "Value (eV)"
+                                                }
+                                            }
+                                        }
+                                    },
+                                    "isEdited": {
+                                        "type": "boolean"
+                                    },
+                                    "extraData": {
+                                        "type": "object"
                                     }
-                                },
-                                "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": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
+                                "title": "hubbard_u 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_u"
+                                    },
+                                    "data": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "Hubbard U Context Provider Schema",
+                                        "description": "Hubbard U parameters for DFT+U or DFT+U+V calculation.",
+                                        "type": "array",
+                                        "items": {
+                                            "type": "object",
+                                            "properties": {
+                                                "atomicSpecies": {
+                                                    "type": "string",
+                                                    "title": "Atomic species"
+                                                },
+                                                "atomicOrbital": {
+                                                    "type": "string",
+                                                    "title": "Atomic orbital"
+                                                },
+                                                "hubbardUValue": {
+                                                    "type": "number",
+                                                    "title": "Hubbard U (eV)"
+                                                }
+                                            }
+                                        }
+                                    },
+                                    "extraData": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "extraData with materialHash schema",
+                                        "type": "object",
+                                        "required": [
+                                            "materialHash"
+                                        ],
+                                        "properties": {
+                                            "materialHash": {
+                                                "type": "string"
+                                            }
+                                        }
+                                    },
+                                    "isEdited": {
+                                        "type": "boolean"
                                     }
-                                },
-                                "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": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
+                                "title": "hubbard_v context item schema",
                                 "type": "object",
+                                "required": [
+                                    "name",
+                                    "isEdited",
+                                    "data",
+                                    "extraData"
+                                ],
                                 "properties": {
                                     "name": {
-                                        "description": "The name of this item. e.g. scf_accuracy",
-                                        "type": "string"
+                                        "type": "string",
+                                        "const": "hubbard_v"
+                                    },
+                                    "data": {
+                                        "$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"
-                                ]
+                                }
                             },
                             {
                                 "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
-                                "type": "string"
-                            }
-                        ]
-                    }
-                },
-                "tags": {
-                    "description": "entity tags",
-                    "type": "array",
-                    "items": {
-                        "type": "string"
-                    }
-                },
-                "statusTrack": {
-                    "type": "array",
-                    "items": {
-                        "type": "object",
-                        "required": [
-                            "trackedAt",
-                            "status"
-                        ],
-                        "properties": {
-                            "trackedAt": {
-                                "type": "number"
-                            },
-                            "status": {
-                                "type": "string"
-                            },
-                            "repetition": {
-                                "type": "number"
-                            }
-                        }
-                    }
-                }
-            }
-        },
-        {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "assignment unit schema",
-            "type": "object",
-            "required": [
-                "flowchartId",
-                "name",
-                "operand",
-                "type",
-                "value"
-            ],
-            "additionalProperties": true,
-            "properties": {
-                "type": {
-                    "const": "assignment",
-                    "description": "type of the unit",
-                    "type": "string"
-                },
-                "input": {
-                    "description": "Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.",
-                    "type": "array",
-                    "items": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "workflow unit input schema",
-                        "type": "object",
-                        "required": [
-                            "scope",
-                            "name"
-                        ],
-                        "properties": {
-                            "scope": {
-                                "description": "Scope of the variable. e.g. 'global' or 'flowchart_id_2'",
-                                "type": "string"
+                                "title": "hubbard_legacy context item schema",
+                                "type": "object",
+                                "required": [
+                                    "name",
+                                    "isEdited",
+                                    "data",
+                                    "extraData"
+                                ],
+                                "properties": {
+                                    "name": {
+                                        "type": "string",
+                                        "const": "hubbard_legacy"
+                                    },
+                                    "data": {
+                                        "$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"
+                                    }
+                                }
                             },
-                            "name": {
-                                "description": "Name of the input data. e.g. total_energy",
-                                "type": "string"
-                            }
-                        }
-                    }
-                },
-                "operand": {
-                    "description": "Name of the global variable. e.g. 'x'",
-                    "type": "string"
-                },
-                "value": {
-                    "description": "Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)",
-                    "oneOf": [
-                        {
-                            "type": "string"
-                        },
-                        {
-                            "type": "boolean"
-                        },
-                        {
-                            "type": "number"
-                        }
-                    ]
-                },
-                "_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": "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"
-                            }
-                        ]
-                    }
-                },
-                "postProcessors": {
-                    "description": "names of the post-processors for this calculation",
-                    "type": "array",
-                    "items": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
+                                "title": "boundaryConditions 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": "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"
                                     }
-                                },
-                                "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": "mlSettings context item schema",
+                                "type": "object",
+                                "required": [
+                                    "name",
+                                    "isEdited",
+                                    "data",
+                                    "extraData"
+                                ],
+                                "properties": {
+                                    "name": {
+                                        "type": "string",
+                                        "const": "mlSettings"
+                                    },
+                                    "data": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "ML Settings Context Provider Schema",
+                                        "description": "Settings important to machine learning runs.",
+                                        "type": "object",
+                                        "properties": {
+                                            "target_column_name": {
+                                                "type": "string"
+                                            },
+                                            "problem_category": {
+                                                "type": "string",
+                                                "enum": [
+                                                    "regression",
+                                                    "classification",
+                                                    "clustering"
+                                                ]
+                                            }
+                                        }
+                                    },
+                                    "isEdited": {
+                                        "type": "boolean"
+                                    },
+                                    "extraData": {
+                                        "type": "object"
+                                    }
+                                }
+                            },
                             {
                                 "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
+                                "title": "mlTrainTestSplit 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": "mlTrainTestSplit"
+                                    },
+                                    "data": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "ML Train Test Split Context Provider Schema",
+                                        "description": "Fraction held as the test set. For example, a value of 0.2 corresponds to an 80/20 train/test split.",
+                                        "type": "object",
+                                        "properties": {
+                                            "fraction_held_as_test_set": {
+                                                "type": "number",
+                                                "minimum": 0,
+                                                "maximum": 1
+                                            }
+                                        }
+                                    },
+                                    "isEdited": {
+                                        "type": "boolean"
+                                    },
+                                    "extraData": {
+                                        "type": "object"
                                     }
-                                },
-                                "additionalProperties": true,
-                                "required": [
-                                    "name"
-                                ]
+                                }
                             },
                             {
                                 "$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": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "runtime item schema",
-                        "oneOf": [
+                                "title": "dynamics context item schema",
+                                "type": "object",
+                                "required": [
+                                    "name",
+                                    "isEdited",
+                                    "data",
+                                    "extraData"
+                                ],
+                                "properties": {
+                                    "name": {
+                                        "type": "string",
+                                        "const": "dynamics"
+                                    },
+                                    "data": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "Ion Dynamics Context Provider Schema",
+                                        "description": "Important parameters for molecular dynamics calculation",
+                                        "type": "object",
+                                        "properties": {
+                                            "numberOfSteps": {
+                                                "type": "integer",
+                                                "title": "numberOfSteps"
+                                            },
+                                            "timeStep": {
+                                                "type": "number",
+                                                "title": "timeStep (Hartree a.u.)"
+                                            },
+                                            "electronMass": {
+                                                "type": "number",
+                                                "title": "Effective electron mass"
+                                            },
+                                            "temperature": {
+                                                "type": "number",
+                                                "title": "Ionic temperature (K)"
+                                            }
+                                        }
+                                    },
+                                    "isEdited": {
+                                        "type": "boolean"
+                                    },
+                                    "extraData": {
+                                        "type": "object"
+                                    }
+                                }
+                            },
                             {
                                 "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "name result schema",
+                                "title": "collinearMagnetization context item schema",
                                 "type": "object",
+                                "required": [
+                                    "name",
+                                    "isEdited",
+                                    "data",
+                                    "extraData"
+                                ],
                                 "properties": {
                                     "name": {
-                                        "description": "The name of this item. e.g. scf_accuracy",
-                                        "type": "string"
+                                        "type": "string",
+                                        "const": "collinearMagnetization"
+                                    },
+                                    "data": {
+                                        "$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": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "extraData with materialHash schema",
+                                        "type": "object",
+                                        "required": [
+                                            "materialHash"
+                                        ],
+                                        "properties": {
+                                            "materialHash": {
+                                                "type": "string"
+                                            }
+                                        }
+                                    },
+                                    "isEdited": {
+                                        "type": "boolean"
                                     }
-                                },
-                                "additionalProperties": true,
-                                "required": [
-                                    "name"
-                                ]
+                                }
                             },
                             {
                                 "$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"
                         }
                     }
-                },
-                "scope": {
-                    "type": "string"
                 }
             }
         },
         {
             "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "processing unit schema",
+            "title": "assignment unit schema",
             "type": "object",
             "required": [
                 "flowchartId",
-                "inputData",
-                "operation",
-                "operationType",
-                "type"
+                "monitors",
+                "name",
+                "operand",
+                "postProcessors",
+                "preProcessors",
+                "results",
+                "type",
+                "value"
             ],
-            "additionalProperties": true,
             "properties": {
-                "type": {
-                    "const": "processing",
-                    "description": "type of the unit",
-                    "type": "string"
-                },
-                "operation": {
-                    "description": "Contains information about the operation used.",
-                    "type": "string"
-                },
-                "operationType": {
-                    "description": "Contains information about the specific type of the operation used.",
-                    "type": "string"
-                },
-                "inputData": {
-                    "description": "unit input (type to be specified by the child units)"
-                },
                 "_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.",
+                    "description": "entity identity",
                     "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"
@@ -2165,6 +2931,10 @@
                     "type": "string",
                     "default": "2022.8.16"
                 },
+                "name": {
+                    "description": "entity name",
+                    "type": "string"
+                },
                 "isDefault": {
                     "description": "Identifies that entity is defaultable",
                     "type": "boolean",
@@ -2175,30 +2945,19 @@
                     "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": {
@@ -2206,30 +2965,19 @@
                     "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"
-                                ]
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "RuntimeItemString",
-                                "description": "name of runtime item in shortened notation",
+                        "title": "runtime item name object schema",
+                        "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                        "type": "object",
+                        "required": [
+                            "name"
+                        ],
+                        "additionalProperties": true,
+                        "properties": {
+                            "name": {
+                                "description": "The name of this item. e.g. scf_accuracy",
                                 "type": "string"
                             }
-                        ]
+                        }
                     }
                 },
                 "monitors": {
@@ -2237,30 +2985,19 @@
                     "type": "array",
                     "items": {
                         "$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": {
@@ -2268,30 +3005,19 @@
                     "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"
                             }
-                        ]
+                        }
                     }
                 },
                 "tags": {
@@ -2301,6 +3027,17 @@
                         "type": "string"
                     }
                 },
+                "status": {
+                    "type": "string",
+                    "description": "Status of the unit.",
+                    "enum": [
+                        "idle",
+                        "active",
+                        "warning",
+                        "error",
+                        "finished"
+                    ]
+                },
                 "statusTrack": {
                     "type": "array",
                     "items": {
@@ -2321,6 +3058,74 @@
                             }
                         }
                     }
+                },
+                "isDraft": {
+                    "type": "boolean"
+                },
+                "type": {
+                    "description": "type of the unit",
+                    "type": "string",
+                    "const": "assignment"
+                },
+                "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"
+                },
+                "scope": {
+                    "type": "string"
+                },
+                "input": {
+                    "description": "Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.",
+                    "type": "array",
+                    "items": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "workflow unit input schema",
+                        "type": "object",
+                        "required": [
+                            "scope",
+                            "name"
+                        ],
+                        "properties": {
+                            "scope": {
+                                "description": "Scope of the variable. e.g. 'global' or 'flowchart_id_2'",
+                                "type": "string"
+                            },
+                            "name": {
+                                "description": "Name of the input data. e.g. total_energy",
+                                "type": "string"
+                            }
+                        }
+                    }
+                },
+                "operand": {
+                    "description": "Name of the global variable. e.g. 'x'",
+                    "type": "string"
+                },
+                "value": {
+                    "description": "Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)",
+                    "oneOf": [
+                        {
+                            "type": "string"
+                        },
+                        {
+                            "type": "boolean"
+                        },
+                        {
+                            "type": "number"
+                        }
+                    ]
                 }
             }
         }