@mat3ra/esse 2026.5.18-2 → 2026.5.27-0

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

@@ -0,0 +1,3919 @@
+{
+    "$id": "workflow/subworkflow/mixin",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Subworkflow Mixin Schema",
+    "type": "object",
+    "required": [
+        "model",
+        "properties",
+        "application",
+        "units"
+    ],
+    "properties": {
+        "properties": {
+            "description": "Array of characteristic properties calculated by this subworkflow",
+            "type": "array",
+            "items": {
+                "description": "property names, eg. `band_gaps`, `band_structure`",
+                "type": "string"
+            }
+        },
+        "compute": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "compute arguments schema",
+            "description": "Compute schema",
+            "type": "object",
+            "required": [
+                "queue",
+                "nodes",
+                "ppn",
+                "timeLimit"
+            ],
+            "properties": {
+                "queue": {
+                    "description": "Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.",
+                    "type": "string",
+                    "enum": [
+                        "D",
+                        "OR",
+                        "OF",
+                        "OFplus",
+                        "SR",
+                        "SF",
+                        "SFplus",
+                        "OR4",
+                        "OR8",
+                        "OR16",
+                        "SR4",
+                        "SR8",
+                        "SR16",
+                        "GOF",
+                        "G4OF",
+                        "G8OF",
+                        "GSF",
+                        "G4SF",
+                        "G8SF"
+                    ]
+                },
+                "nodes": {
+                    "description": "number of nodes used for the job inside the RMS.",
+                    "type": "integer"
+                },
+                "ppn": {
+                    "description": "number of CPUs used for the job inside the RMS.",
+                    "type": "integer"
+                },
+                "timeLimit": {
+                    "description": "Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'",
+                    "type": "string"
+                },
+                "timeLimitType": {
+                    "description": "Convention to use when reasoning about time limits",
+                    "type": "string",
+                    "default": "per single attempt",
+                    "enum": [
+                        "per single attempt",
+                        "compound"
+                    ]
+                },
+                "isRestartable": {
+                    "description": "Job is allowed to restart on termination.",
+                    "type": "boolean",
+                    "default": true
+                },
+                "notify": {
+                    "description": "Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.",
+                    "type": "string"
+                },
+                "email": {
+                    "description": "Email address to notify about job execution.",
+                    "type": "string"
+                },
+                "maxCPU": {
+                    "description": "Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.",
+                    "type": "integer"
+                },
+                "arguments": {
+                    "description": "Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere",
+                    "default": {},
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "quantum espresso arguments schema",
+                    "type": "object",
+                    "additionalProperties": false,
+                    "properties": {
+                        "nimage": {
+                            "description": "Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.",
+                            "type": "integer",
+                            "default": 1,
+                            "minimum": 1,
+                            "maximum": 100
+                        },
+                        "npools": {
+                            "description": "Each image can be subpartitioned into `pools`, each taking care of a group of k-points.",
+                            "type": "integer",
+                            "default": 1,
+                            "minimum": 1,
+                            "maximum": 100
+                        },
+                        "nband": {
+                            "description": "Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).",
+                            "type": "integer",
+                            "default": 1,
+                            "minimum": 1,
+                            "maximum": 100
+                        },
+                        "ntg": {
+                            "description": "In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.",
+                            "type": "integer",
+                            "default": 1,
+                            "minimum": 1,
+                            "maximum": 100
+                        },
+                        "ndiag": {
+                            "description": "A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.",
+                            "type": "integer",
+                            "default": 1,
+                            "minimum": 1,
+                            "maximum": 100
+                        }
+                    }
+                },
+                "cluster": {
+                    "description": "Cluster where the job is executed. Optional on create. Required on job submission.",
+                    "type": "object",
+                    "properties": {
+                        "fqdn": {
+                            "description": "FQDN of the cluster. e.g. master-1-staging.exabyte.io",
+                            "type": "string"
+                        },
+                        "jid": {
+                            "description": "Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io",
+                            "type": "string"
+                        }
+                    }
+                },
+                "errors": {
+                    "description": "Computation error. Optional. Appears only if something happens on jobs execution.",
+                    "type": "array",
+                    "items": {
+                        "type": "object",
+                        "properties": {
+                            "domain": {
+                                "description": "Domain of the error appearance (internal).",
+                                "type": "string",
+                                "enum": [
+                                    "rupy",
+                                    "alfred",
+                                    "celim",
+                                    "webapp"
+                                ]
+                            },
+                            "reason": {
+                                "description": "Should be a short, unique, machine-readable error code string. e.g. FileNotFound",
+                                "type": "string"
+                            },
+                            "message": {
+                                "description": "Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'",
+                                "type": "string"
+                            },
+                            "traceback": {
+                                "description": "Full machine-readable error traceback. e.g. FileNotFound",
+                                "type": "string"
+                            }
+                        }
+                    }
+                },
+                "excludeFilesPattern": {
+                    "description": "A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix",
+                    "type": "string"
+                }
+            }
+        },
+        "units": {
+            "description": "Contains the Units of the subworkflow",
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "workflow subworkflow unit schema",
+                "type": "object",
+                "oneOf": [
+                    {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "data IO unit schema",
+                        "type": "object",
+                        "required": [
+                            "flowchartId",
+                            "input",
+                            "monitors",
+                            "name",
+                            "postProcessors",
+                            "preProcessors",
+                            "results",
+                            "source",
+                            "subtype",
+                            "type"
+                        ],
+                        "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": {
+                                "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",
+                                    "output",
+                                    "dataFrame"
+                                ]
+                            },
+                            "source": {
+                                "enum": [
+                                    "api",
+                                    "object_storage"
+                                ]
+                            },
+                            "input": {
+                                "type": "array",
+                                "items": {
+                                    "type": "object",
+                                    "oneOf": [
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "data IO rest API input schema",
+                                            "type": "object",
+                                            "properties": {
+                                                "type": {
+                                                    "type": "string",
+                                                    "const": "api"
+                                                },
+                                                "endpoint": {
+                                                    "description": "rest API endpoint",
+                                                    "type": "string"
+                                                },
+                                                "endpoint_options": {
+                                                    "description": "rest API endpoint options",
+                                                    "type": "object"
+                                                },
+                                                "name": {
+                                                    "description": "the name of the variable in local scope to save the data under",
+                                                    "type": "string"
+                                                }
+                                            },
+                                            "required": [
+                                                "type",
+                                                "endpoint",
+                                                "endpoint_options"
+                                            ]
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "object_storage io schema",
+                                            "type": "object",
+                                            "required": [
+                                                "type",
+                                                "objectData"
+                                            ],
+                                            "properties": {
+                                                "type": {
+                                                    "type": "string",
+                                                    "const": "object_storage"
+                                                },
+                                                "objectData": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "Object Storage Container Data",
+                                                    "type": "object",
+                                                    "properties": {
+                                                        "CONTAINER": {
+                                                            "description": "Object storage container for the file",
+                                                            "type": "string"
+                                                        },
+                                                        "NAME": {
+                                                            "description": "Name of the file inside the object storage bucket",
+                                                            "type": "string"
+                                                        },
+                                                        "PROVIDER": {
+                                                            "description": "Object storage provider",
+                                                            "type": "string"
+                                                        },
+                                                        "REGION": {
+                                                            "description": "Region for the object container specified in Container",
+                                                            "type": "string"
+                                                        },
+                                                        "SIZE": {
+                                                            "description": "Size of the file in bytes",
+                                                            "type": "integer"
+                                                        },
+                                                        "TIMESTAMP": {
+                                                            "description": "Unix timestamp showing when the file was last modified",
+                                                            "type": "string"
+                                                        }
+                                                    }
+                                                },
+                                                "overwrite": {
+                                                    "description": "if a file with the same filename already exists, whether to overwrite the old file",
+                                                    "type": "boolean"
+                                                },
+                                                "pathname": {
+                                                    "description": "Relative path to the directory that contains the file.",
+                                                    "type": "string"
+                                                },
+                                                "basename": {
+                                                    "description": "Basename of the file",
+                                                    "type": "string",
+                                                    "$comment": "isGenerative:true"
+                                                },
+                                                "filetype": {
+                                                    "description": "What kind of file this is, e.g. image / text",
+                                                    "type": "string"
+                                                }
+                                            }
+                                        }
+                                    ],
+                                    "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": {
+                                "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": {
+                                "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"
+                            },
+                            "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 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"
+                            }
+                        }
+                    },
+                    {
+                        "$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",
+                                "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": {
+                                "description": "type of the unit",
+                                "type": "string",
+                                "const": "assertion"
+                            },
+                            "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"
+                            },
+                            "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",
+                                "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": {
+                                "description": "type of the unit",
+                                "type": "string",
+                                "const": "execution"
+                            },
+                            "head": {
+                                "description": "Whether this unit is the first one to be executed.",
+                                "type": "boolean"
+                            },
+                            "flowchartId": {
+                                "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
+                                "type": "string"
+                            },
+                            "next": {
+                                "description": "Next unit's flowchartId. If empty, the current unit is the last.",
+                                "type": "string"
+                            },
+                            "enableRender": {
+                                "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
+                                "type": "boolean"
+                            },
+                            "application": {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "application schema",
+                                "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"
+                                    },
+                                    "summary": {
+                                        "description": "Application's short description.",
+                                        "type": "string"
+                                    },
+                                    "version": {
+                                        "description": "Application version. e.g. 5.3.5",
+                                        "type": "string"
+                                    },
+                                    "build": {
+                                        "description": "Application build. e.g. VTST",
+                                        "type": "string"
+                                    },
+                                    "isDefaultVersion": {
+                                        "description": "Whether the version is the default version",
+                                        "type": "boolean"
+                                    },
+                                    "hasAdvancedComputeOptions": {
+                                        "description": "Whether advanced compute options are present",
+                                        "type": "boolean"
+                                    },
+                                    "isLicensed": {
+                                        "description": "Whether licensing is present",
+                                        "type": "boolean"
+                                    },
+                                    "isUsingMaterial": {
+                                        "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"
+                                    },
+                                    "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
+                                    },
+                                    "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"
+                                    },
+                                    "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"
+                                                }
+                                            }
+                                        }
+                                    },
+                                    "executableName": {
+                                        "description": "name of the executable this flavor belongs to",
+                                        "type": "string"
+                                    },
+                                    "applicationName": {
+                                        "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",
+                                        "items": {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "execution unit input id item schema for physics-based simulation engines",
+                                            "type": "object",
+                                            "required": [
+                                                "name"
+                                            ],
+                                            "properties": {
+                                                "templateId": {
+                                                    "type": "string"
+                                                },
+                                                "templateName": {
+                                                    "type": "string"
+                                                },
+                                                "name": {
+                                                    "description": "name of the resulting input file, if different than template name",
+                                                    "type": "string"
+                                                }
+                                            }
+                                        }
+                                    }
+                                }
+                            },
+                            "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
+                                        }
+                                    }
+                                }
+                            },
+                            "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": "input context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "const": "input"
+                                                },
+                                                "data": {
+                                                    "type": "object",
+                                                    "oneOf": [
+                                                        {
+                                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                                            "title": "NWChem Total Energy Context Provider Schema",
+                                                            "description": "Schema for NWChemTotalEnergyContextProvider that generates context data for NWChem total energy input.",
+                                                            "type": "object",
+                                                            "properties": {
+                                                                "contextProviderName": {
+                                                                    "type": "string",
+                                                                    "const": "nwchem-total-energy",
+                                                                    "description": "Descriminator for AJV validator"
+                                                                },
+                                                                "CHARGE": {
+                                                                    "type": "integer",
+                                                                    "description": "Total charge of the system."
+                                                                },
+                                                                "MULT": {
+                                                                    "type": "integer",
+                                                                    "description": "Spin multiplicity of the system."
+                                                                },
+                                                                "BASIS": {
+                                                                    "type": "string",
+                                                                    "description": "Basis set label used in the calculation (e.g., '6-31G')."
+                                                                },
+                                                                "NAT": {
+                                                                    "type": "integer",
+                                                                    "description": "Number of atoms in the system."
+                                                                },
+                                                                "NTYP": {
+                                                                    "type": "integer",
+                                                                    "description": "Number of unique atomic species in the system."
+                                                                },
+                                                                "ATOMIC_POSITIONS": {
+                                                                    "type": "string",
+                                                                    "description": "Formatted text block with atomic positions including constraints."
+                                                                },
+                                                                "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS": {
+                                                                    "type": "string",
+                                                                    "description": "Formatted text block with atomic positions without constraints."
+                                                                },
+                                                                "ATOMIC_SPECIES": {
+                                                                    "type": "string",
+                                                                    "description": "Formatted text block for atomic species, including element symbols and masses."
+                                                                },
+                                                                "FUNCTIONAL": {
+                                                                    "type": "string",
+                                                                    "description": "Exchange-correlation functional identifier (e.g., 'B3LYP')."
+                                                                },
+                                                                "CARTESIAN": {
+                                                                    "type": "boolean",
+                                                                    "description": "Whether atomic positions are expressed in cartesian coordinates."
+                                                                }
+                                                            },
+                                                            "required": [
+                                                                "CHARGE",
+                                                                "MULT",
+                                                                "BASIS",
+                                                                "NAT",
+                                                                "NTYP",
+                                                                "ATOMIC_POSITIONS",
+                                                                "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS",
+                                                                "ATOMIC_SPECIES",
+                                                                "FUNCTIONAL",
+                                                                "CARTESIAN",
+                                                                "contextProviderName"
+                                                            ]
+                                                        },
+                                                        {
+                                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                                            "title": "QE NEB Context Provider Schema",
+                                                            "description": "Schema for QENEBContextProvider that generates context data for Quantum ESPRESSO pw.x NEB input. Extends the pw.x context with image-specific atomic positions.",
+                                                            "type": "object",
+                                                            "required": [
+                                                                "IBRAV",
+                                                                "RESTART_MODE",
+                                                                "ATOMIC_SPECIES",
+                                                                "ATOMIC_SPECIES_WITH_LABELS",
+                                                                "NAT",
+                                                                "NTYP",
+                                                                "NTYP_WITH_LABELS",
+                                                                "CELL_PARAMETERS",
+                                                                "FIRST_IMAGE",
+                                                                "LAST_IMAGE",
+                                                                "INTERMEDIATE_IMAGES",
+                                                                "contextProviderName"
+                                                            ],
+                                                            "properties": {
+                                                                "IBRAV": {
+                                                                    "type": "integer"
+                                                                },
+                                                                "RESTART_MODE": {
+                                                                    "type": "string",
+                                                                    "enum": [
+                                                                        "from_scratch",
+                                                                        "restart"
+                                                                    ],
+                                                                    "default": "from_scratch"
+                                                                },
+                                                                "ATOMIC_SPECIES": {
+                                                                    "type": "array",
+                                                                    "items": {
+                                                                        "type": "object",
+                                                                        "required": [
+                                                                            "X",
+                                                                            "Mass_X",
+                                                                            "PseudoPot_X"
+                                                                        ],
+                                                                        "additionalProperties": false,
+                                                                        "properties": {
+                                                                            "X": {
+                                                                                "type": "string",
+                                                                                "description": "label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"
+                                                                            },
+                                                                            "Mass_X": {
+                                                                                "type": "number",
+                                                                                "description": "mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"
+                                                                            },
+                                                                            "PseudoPot_X": {
+                                                                                "type": "string",
+                                                                                "description": "PseudoPot_X"
+                                                                            }
+                                                                        }
+                                                                    }
+                                                                },
+                                                                "ATOMIC_SPECIES_WITH_LABELS": {
+                                                                    "type": "array",
+                                                                    "items": {
+                                                                        "type": "object",
+                                                                        "required": [
+                                                                            "X",
+                                                                            "Mass_X",
+                                                                            "PseudoPot_X"
+                                                                        ],
+                                                                        "additionalProperties": false,
+                                                                        "properties": {
+                                                                            "X": {
+                                                                                "type": "string",
+                                                                                "description": "label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"
+                                                                            },
+                                                                            "Mass_X": {
+                                                                                "type": "number",
+                                                                                "description": "mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"
+                                                                            },
+                                                                            "PseudoPot_X": {
+                                                                                "type": "string",
+                                                                                "description": "PseudoPot_X"
+                                                                            }
+                                                                        }
+                                                                    }
+                                                                },
+                                                                "NAT": {
+                                                                    "type": "integer",
+                                                                    "description": "number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"
+                                                                },
+                                                                "NTYP": {
+                                                                    "type": "integer",
+                                                                    "description": "number of types of atoms in the unit cell"
+                                                                },
+                                                                "NTYP_WITH_LABELS": {
+                                                                    "type": "integer",
+                                                                    "description": "Number of different atomic species including labels",
+                                                                    "minimum": 1
+                                                                },
+                                                                "ATOMIC_POSITIONS": {
+                                                                    "type": "array",
+                                                                    "items": {
+                                                                        "type": "object",
+                                                                        "required": [
+                                                                            "x",
+                                                                            "y",
+                                                                            "z"
+                                                                        ],
+                                                                        "additionalProperties": false,
+                                                                        "properties": {
+                                                                            "X": {
+                                                                                "type": "string",
+                                                                                "description": "label of the atom as specified in ATOMIC_SPECIES"
+                                                                            },
+                                                                            "x": {
+                                                                                "type": "number",
+                                                                                "description": "atomic positions"
+                                                                            },
+                                                                            "y": {
+                                                                                "type": "number",
+                                                                                "description": "atomic positions"
+                                                                            },
+                                                                            "z": {
+                                                                                "type": "number",
+                                                                                "description": "atomic positions"
+                                                                            },
+                                                                            "if_pos(1)": {
+                                                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                "title": "integer one or zero",
+                                                                                "type": "integer",
+                                                                                "minimum": 0,
+                                                                                "maximum": 1
+                                                                            },
+                                                                            "if_pos(2)": {
+                                                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                "title": "integer one or zero",
+                                                                                "type": "integer",
+                                                                                "minimum": 0,
+                                                                                "maximum": 1
+                                                                            },
+                                                                            "if_pos(3)": {
+                                                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                "title": "integer one or zero",
+                                                                                "type": "integer",
+                                                                                "minimum": 0,
+                                                                                "maximum": 1
+                                                                            }
+                                                                        }
+                                                                    }
+                                                                },
+                                                                "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS": {
+                                                                    "type": "string",
+                                                                    "description": "Formatted text block for ATOMIC_POSITIONS card WITHOUT constraints. Format: 'X x y z' per line"
+                                                                },
+                                                                "CELL_PARAMETERS": {
+                                                                    "type": "object",
+                                                                    "additionalProperties": false,
+                                                                    "properties": {
+                                                                        "v1": {
+                                                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                            "title": "array of 3 number elements schema",
+                                                                            "type": "array",
+                                                                            "minItems": 3,
+                                                                            "maxItems": 3,
+                                                                            "items": {
+                                                                                "type": "number"
+                                                                            }
+                                                                        },
+                                                                        "v2": {
+                                                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                            "title": "array of 3 number elements schema",
+                                                                            "type": "array",
+                                                                            "minItems": 3,
+                                                                            "maxItems": 3,
+                                                                            "items": {
+                                                                                "type": "number"
+                                                                            }
+                                                                        },
+                                                                        "v3": {
+                                                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                            "title": "array of 3 number elements schema",
+                                                                            "type": "array",
+                                                                            "minItems": 3,
+                                                                            "maxItems": 3,
+                                                                            "items": {
+                                                                                "type": "number"
+                                                                            }
+                                                                        }
+                                                                    }
+                                                                },
+                                                                "FIRST_IMAGE": {
+                                                                    "type": "array",
+                                                                    "items": {
+                                                                        "type": "object",
+                                                                        "required": [
+                                                                            "x",
+                                                                            "y",
+                                                                            "z"
+                                                                        ],
+                                                                        "additionalProperties": false,
+                                                                        "properties": {
+                                                                            "X": {
+                                                                                "type": "string",
+                                                                                "description": "label of the atom as specified in ATOMIC_SPECIES"
+                                                                            },
+                                                                            "x": {
+                                                                                "type": "number",
+                                                                                "description": "atomic positions"
+                                                                            },
+                                                                            "y": {
+                                                                                "type": "number",
+                                                                                "description": "atomic positions"
+                                                                            },
+                                                                            "z": {
+                                                                                "type": "number",
+                                                                                "description": "atomic positions"
+                                                                            },
+                                                                            "if_pos(1)": {
+                                                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                "title": "integer one or zero",
+                                                                                "type": "integer",
+                                                                                "minimum": 0,
+                                                                                "maximum": 1
+                                                                            },
+                                                                            "if_pos(2)": {
+                                                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                "title": "integer one or zero",
+                                                                                "type": "integer",
+                                                                                "minimum": 0,
+                                                                                "maximum": 1
+                                                                            },
+                                                                            "if_pos(3)": {
+                                                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                "title": "integer one or zero",
+                                                                                "type": "integer",
+                                                                                "minimum": 0,
+                                                                                "maximum": 1
+                                                                            }
+                                                                        }
+                                                                    }
+                                                                },
+                                                                "LAST_IMAGE": {
+                                                                    "type": "array",
+                                                                    "items": {
+                                                                        "type": "object",
+                                                                        "required": [
+                                                                            "x",
+                                                                            "y",
+                                                                            "z"
+                                                                        ],
+                                                                        "additionalProperties": false,
+                                                                        "properties": {
+                                                                            "X": {
+                                                                                "type": "string",
+                                                                                "description": "label of the atom as specified in ATOMIC_SPECIES"
+                                                                            },
+                                                                            "x": {
+                                                                                "type": "number",
+                                                                                "description": "atomic positions"
+                                                                            },
+                                                                            "y": {
+                                                                                "type": "number",
+                                                                                "description": "atomic positions"
+                                                                            },
+                                                                            "z": {
+                                                                                "type": "number",
+                                                                                "description": "atomic positions"
+                                                                            },
+                                                                            "if_pos(1)": {
+                                                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                "title": "integer one or zero",
+                                                                                "type": "integer",
+                                                                                "minimum": 0,
+                                                                                "maximum": 1
+                                                                            },
+                                                                            "if_pos(2)": {
+                                                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                "title": "integer one or zero",
+                                                                                "type": "integer",
+                                                                                "minimum": 0,
+                                                                                "maximum": 1
+                                                                            },
+                                                                            "if_pos(3)": {
+                                                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                "title": "integer one or zero",
+                                                                                "type": "integer",
+                                                                                "minimum": 0,
+                                                                                "maximum": 1
+                                                                            }
+                                                                        }
+                                                                    }
+                                                                },
+                                                                "INTERMEDIATE_IMAGES": {
+                                                                    "type": "array",
+                                                                    "description": "Atomic positions blocks (ATOMIC_POSITIONS) for all intermediate NEB images.",
+                                                                    "items": {
+                                                                        "type": "array",
+                                                                        "items": {
+                                                                            "type": "object",
+                                                                            "required": [
+                                                                                "x",
+                                                                                "y",
+                                                                                "z"
+                                                                            ],
+                                                                            "additionalProperties": false,
+                                                                            "properties": {
+                                                                                "X": {
+                                                                                    "type": "string",
+                                                                                    "description": "label of the atom as specified in ATOMIC_SPECIES"
+                                                                                },
+                                                                                "x": {
+                                                                                    "type": "number",
+                                                                                    "description": "atomic positions"
+                                                                                },
+                                                                                "y": {
+                                                                                    "type": "number",
+                                                                                    "description": "atomic positions"
+                                                                                },
+                                                                                "z": {
+                                                                                    "type": "number",
+                                                                                    "description": "atomic positions"
+                                                                                },
+                                                                                "if_pos(1)": {
+                                                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                    "title": "integer one or zero",
+                                                                                    "type": "integer",
+                                                                                    "minimum": 0,
+                                                                                    "maximum": 1
+                                                                                },
+                                                                                "if_pos(2)": {
+                                                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                    "title": "integer one or zero",
+                                                                                    "type": "integer",
+                                                                                    "minimum": 0,
+                                                                                    "maximum": 1
+                                                                                },
+                                                                                "if_pos(3)": {
+                                                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                    "title": "integer one or zero",
+                                                                                    "type": "integer",
+                                                                                    "minimum": 0,
+                                                                                    "maximum": 1
+                                                                                }
+                                                                            }
+                                                                        }
+                                                                    }
+                                                                },
+                                                                "contextProviderName": {
+                                                                    "type": "string",
+                                                                    "const": "qe-neb",
+                                                                    "description": "Descriminator for AJV validator"
+                                                                }
+                                                            }
+                                                        },
+                                                        {
+                                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                                            "title": "QE pwx Context Provider Schema",
+                                                            "description": "Schema for QEPWXContextProvider that generates context data for Quantum ESPRESSO pw.x input files. Contains computed context properties and string-formatted versions of pw.x input sections.",
+                                                            "type": "object",
+                                                            "required": [
+                                                                "IBRAV",
+                                                                "RESTART_MODE",
+                                                                "ATOMIC_SPECIES",
+                                                                "ATOMIC_SPECIES_WITH_LABELS",
+                                                                "NAT",
+                                                                "NTYP",
+                                                                "NTYP_WITH_LABELS",
+                                                                "ATOMIC_POSITIONS",
+                                                                "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS",
+                                                                "CELL_PARAMETERS",
+                                                                "contextProviderName"
+                                                            ],
+                                                            "properties": {
+                                                                "IBRAV": {
+                                                                    "type": "integer"
+                                                                },
+                                                                "RESTART_MODE": {
+                                                                    "type": "string",
+                                                                    "enum": [
+                                                                        "from_scratch",
+                                                                        "restart"
+                                                                    ],
+                                                                    "default": "from_scratch"
+                                                                },
+                                                                "ATOMIC_SPECIES": {
+                                                                    "type": "array",
+                                                                    "items": {
+                                                                        "type": "object",
+                                                                        "required": [
+                                                                            "X",
+                                                                            "Mass_X",
+                                                                            "PseudoPot_X"
+                                                                        ],
+                                                                        "additionalProperties": false,
+                                                                        "properties": {
+                                                                            "X": {
+                                                                                "type": "string",
+                                                                                "description": "label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"
+                                                                            },
+                                                                            "Mass_X": {
+                                                                                "type": "number",
+                                                                                "description": "mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"
+                                                                            },
+                                                                            "PseudoPot_X": {
+                                                                                "type": "string",
+                                                                                "description": "PseudoPot_X"
+                                                                            }
+                                                                        }
+                                                                    }
+                                                                },
+                                                                "ATOMIC_SPECIES_WITH_LABELS": {
+                                                                    "type": "array",
+                                                                    "items": {
+                                                                        "type": "object",
+                                                                        "required": [
+                                                                            "X",
+                                                                            "Mass_X",
+                                                                            "PseudoPot_X"
+                                                                        ],
+                                                                        "additionalProperties": false,
+                                                                        "properties": {
+                                                                            "X": {
+                                                                                "type": "string",
+                                                                                "description": "label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"
+                                                                            },
+                                                                            "Mass_X": {
+                                                                                "type": "number",
+                                                                                "description": "mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"
+                                                                            },
+                                                                            "PseudoPot_X": {
+                                                                                "type": "string",
+                                                                                "description": "PseudoPot_X"
+                                                                            }
+                                                                        }
+                                                                    }
+                                                                },
+                                                                "NAT": {
+                                                                    "type": "integer",
+                                                                    "description": "number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"
+                                                                },
+                                                                "NTYP": {
+                                                                    "type": "integer",
+                                                                    "description": "number of types of atoms in the unit cell"
+                                                                },
+                                                                "NTYP_WITH_LABELS": {
+                                                                    "type": "integer",
+                                                                    "description": "Number of different atomic species including labels",
+                                                                    "minimum": 1
+                                                                },
+                                                                "ATOMIC_POSITIONS": {
+                                                                    "type": "array",
+                                                                    "items": {
+                                                                        "type": "object",
+                                                                        "required": [
+                                                                            "x",
+                                                                            "y",
+                                                                            "z"
+                                                                        ],
+                                                                        "additionalProperties": false,
+                                                                        "properties": {
+                                                                            "X": {
+                                                                                "type": "string",
+                                                                                "description": "label of the atom as specified in ATOMIC_SPECIES"
+                                                                            },
+                                                                            "x": {
+                                                                                "type": "number",
+                                                                                "description": "atomic positions"
+                                                                            },
+                                                                            "y": {
+                                                                                "type": "number",
+                                                                                "description": "atomic positions"
+                                                                            },
+                                                                            "z": {
+                                                                                "type": "number",
+                                                                                "description": "atomic positions"
+                                                                            },
+                                                                            "if_pos(1)": {
+                                                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                "title": "integer one or zero",
+                                                                                "type": "integer",
+                                                                                "minimum": 0,
+                                                                                "maximum": 1
+                                                                            },
+                                                                            "if_pos(2)": {
+                                                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                "title": "integer one or zero",
+                                                                                "type": "integer",
+                                                                                "minimum": 0,
+                                                                                "maximum": 1
+                                                                            },
+                                                                            "if_pos(3)": {
+                                                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                                "title": "integer one or zero",
+                                                                                "type": "integer",
+                                                                                "minimum": 0,
+                                                                                "maximum": 1
+                                                                            }
+                                                                        }
+                                                                    }
+                                                                },
+                                                                "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS": {
+                                                                    "type": "string",
+                                                                    "description": "Formatted text block for ATOMIC_POSITIONS card WITHOUT constraints. Format: 'X x y z' per line"
+                                                                },
+                                                                "CELL_PARAMETERS": {
+                                                                    "type": "object",
+                                                                    "additionalProperties": false,
+                                                                    "properties": {
+                                                                        "v1": {
+                                                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                            "title": "array of 3 number elements schema",
+                                                                            "type": "array",
+                                                                            "minItems": 3,
+                                                                            "maxItems": 3,
+                                                                            "items": {
+                                                                                "type": "number"
+                                                                            }
+                                                                        },
+                                                                        "v2": {
+                                                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                            "title": "array of 3 number elements schema",
+                                                                            "type": "array",
+                                                                            "minItems": 3,
+                                                                            "maxItems": 3,
+                                                                            "items": {
+                                                                                "type": "number"
+                                                                            }
+                                                                        },
+                                                                        "v3": {
+                                                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                                                            "title": "array of 3 number elements schema",
+                                                                            "type": "array",
+                                                                            "minItems": 3,
+                                                                            "maxItems": 3,
+                                                                            "items": {
+                                                                                "type": "number"
+                                                                            }
+                                                                        }
+                                                                    }
+                                                                },
+                                                                "contextProviderName": {
+                                                                    "type": "string",
+                                                                    "const": "qe-pwx",
+                                                                    "description": "Descriminator for AJV validator"
+                                                                }
+                                                            }
+                                                        },
+                                                        {
+                                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                                            "title": "VASP Context Provider Schema",
+                                                            "description": "Schema for VASPContextProvider that generates context data for VASP POSCAR input files.",
+                                                            "type": "object",
+                                                            "properties": {
+                                                                "POSCAR": {
+                                                                    "type": "string",
+                                                                    "description": "POSCAR content for VASP including lattice, atom types, positions and constraints."
+                                                                },
+                                                                "POSCAR_WITH_CONSTRAINTS": {
+                                                                    "type": "string",
+                                                                    "description": "POSCAR content for VASP including lattice, atom types, positions and constraints. May differ in how constraints are represented."
+                                                                },
+                                                                "contextProviderName": {
+                                                                    "type": "string",
+                                                                    "const": "vasp",
+                                                                    "description": "Descriminator for AJV validator"
+                                                                }
+                                                            },
+                                                            "required": [
+                                                                "POSCAR",
+                                                                "POSCAR_WITH_CONSTRAINTS",
+                                                                "contextProviderName"
+                                                            ]
+                                                        },
+                                                        {
+                                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                                            "title": "VASP NEB Context Provider Schema",
+                                                            "description": "Schema for VASPNEBContextProvider that generates context data for VASP NEB (nudged elastic band) runs.",
+                                                            "type": "object",
+                                                            "properties": {
+                                                                "FIRST_IMAGE": {
+                                                                    "type": "string",
+                                                                    "description": "POSCAR content with constraints for the first NEB image."
+                                                                },
+                                                                "LAST_IMAGE": {
+                                                                    "type": "string",
+                                                                    "description": "POSCAR content with constraints for the last NEB image."
+                                                                },
+                                                                "INTERMEDIATE_IMAGES": {
+                                                                    "type": "array",
+                                                                    "description": "POSCAR contents with constraints for all intermediate NEB images.",
+                                                                    "items": {
+                                                                        "type": "string"
+                                                                    }
+                                                                },
+                                                                "contextProviderName": {
+                                                                    "type": "string",
+                                                                    "const": "vasp-neb",
+                                                                    "description": "Descriminator for AJV validator"
+                                                                }
+                                                            },
+                                                            "required": [
+                                                                "FIRST_IMAGE",
+                                                                "LAST_IMAGE",
+                                                                "INTERMEDIATE_IMAGES",
+                                                                "contextProviderName"
+                                                            ]
+                                                        }
+                                                    ],
+                                                    "discriminator": {
+                                                        "propertyName": "contextProviderName"
+                                                    }
+                                                },
+                                                "extraData": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "extraData with materialHash schema",
+                                                    "type": "object",
+                                                    "required": [
+                                                        "materialHash"
+                                                    ],
+                                                    "properties": {
+                                                        "materialHash": {
+                                                            "type": "string"
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "cutoffs context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "const": "cutoffs"
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "Planewave Cutoffs Context Provider Schema",
+                                                    "description": "Planewave cutoff parameters for electronic wavefunctions and density. Units are specific to simulation engine.",
+                                                    "type": "object",
+                                                    "properties": {
+                                                        "wavefunction": {
+                                                            "type": "number"
+                                                        },
+                                                        "density": {
+                                                            "type": "number"
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                },
+                                                "extraData": {
+                                                    "type": "object"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "grid context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "enum": [
+                                                        "kgrid",
+                                                        "qgrid",
+                                                        "igrid"
+                                                    ]
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "Points Grid Data Provider Schema",
+                                                    "description": "3D grid with shifts for k-point or q-point sampling.",
+                                                    "type": "object",
+                                                    "required": [
+                                                        "dimensions",
+                                                        "gridMetricType",
+                                                        "gridMetricValue"
+                                                    ],
+                                                    "properties": {
+                                                        "dimensions": {
+                                                            "anyOf": [
+                                                                {
+                                                                    "type": "array",
+                                                                    "items": {
+                                                                        "type": "number"
+                                                                    },
+                                                                    "minItems": 3,
+                                                                    "maxItems": 3
+                                                                },
+                                                                {
+                                                                    "type": "array",
+                                                                    "items": {
+                                                                        "type": "string"
+                                                                    },
+                                                                    "minItems": 3,
+                                                                    "maxItems": 3
+                                                                }
+                                                            ]
+                                                        },
+                                                        "shifts": {
+                                                            "type": "array",
+                                                            "minItems": 3,
+                                                            "maxItems": 3,
+                                                            "items": {
+                                                                "type": "number"
+                                                            }
+                                                        },
+                                                        "reciprocalVectorRatios": {
+                                                            "type": "array",
+                                                            "minItems": 3,
+                                                            "maxItems": 3,
+                                                            "items": {
+                                                                "type": "number"
+                                                            }
+                                                        },
+                                                        "gridMetricType": {
+                                                            "type": "string",
+                                                            "enum": [
+                                                                "KPPRA",
+                                                                "spacing"
+                                                            ]
+                                                        },
+                                                        "gridMetricValue": {
+                                                            "type": "number"
+                                                        },
+                                                        "preferGridMetric": {
+                                                            "type": "boolean"
+                                                        }
+                                                    }
+                                                },
+                                                "extraData": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "extraData with materialHash schema",
+                                                    "type": "object",
+                                                    "required": [
+                                                        "materialHash"
+                                                    ],
+                                                    "properties": {
+                                                        "materialHash": {
+                                                            "type": "string"
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "path context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "enum": [
+                                                        "qpath",
+                                                        "ipath",
+                                                        "kpath",
+                                                        "explicitKPath",
+                                                        "explicitKPath2PIBA"
+                                                    ]
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "Points Path Data Provider Schema",
+                                                    "description": "Path in reciprocal space for band structure calculations. User-editable and persisted fields only (coordinates are derived at render time).",
+                                                    "type": "array",
+                                                    "minItems": 1,
+                                                    "items": {
+                                                        "type": "object",
+                                                        "required": [
+                                                            "point",
+                                                            "steps"
+                                                        ],
+                                                        "properties": {
+                                                            "point": {
+                                                                "type": "string"
+                                                            },
+                                                            "steps": {
+                                                                "type": "number"
+                                                            }
+                                                        }
+                                                    }
+                                                },
+                                                "extraData": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "extraData with materialHash schema",
+                                                    "type": "object",
+                                                    "required": [
+                                                        "materialHash"
+                                                    ],
+                                                    "properties": {
+                                                        "materialHash": {
+                                                            "type": "string"
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "hubbard_j context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "const": "hubbard_j"
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "Hubbard J Context Provider Schema",
+                                                    "description": "Hubbard parameters for DFT+U+J calculation.",
+                                                    "type": "array",
+                                                    "minItems": 1,
+                                                    "items": {
+                                                        "type": "object",
+                                                        "properties": {
+                                                            "paramType": {
+                                                                "type": "string",
+                                                                "title": "Species",
+                                                                "enum": [
+                                                                    "U",
+                                                                    "J",
+                                                                    "B",
+                                                                    "E2",
+                                                                    "E3"
+                                                                ]
+                                                            },
+                                                            "atomicSpecies": {
+                                                                "type": "string",
+                                                                "title": "Species"
+                                                            },
+                                                            "atomicOrbital": {
+                                                                "type": "string",
+                                                                "title": "Orbital"
+                                                            },
+                                                            "value": {
+                                                                "type": "number",
+                                                                "title": "Value (eV)"
+                                                            }
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                },
+                                                "extraData": {
+                                                    "type": "object"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "hubbard_u context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "const": "hubbard_u"
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "Hubbard U Context Provider Schema",
+                                                    "description": "Hubbard U parameters for DFT+U or DFT+U+V calculation.",
+                                                    "type": "array",
+                                                    "items": {
+                                                        "type": "object",
+                                                        "properties": {
+                                                            "atomicSpecies": {
+                                                                "type": "string",
+                                                                "title": "Atomic species"
+                                                            },
+                                                            "atomicOrbital": {
+                                                                "type": "string",
+                                                                "title": "Atomic orbital"
+                                                            },
+                                                            "hubbardUValue": {
+                                                                "type": "number",
+                                                                "title": "Hubbard U (eV)"
+                                                            }
+                                                        }
+                                                    }
+                                                },
+                                                "extraData": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "extraData with materialHash schema",
+                                                    "type": "object",
+                                                    "required": [
+                                                        "materialHash"
+                                                    ],
+                                                    "properties": {
+                                                        "materialHash": {
+                                                            "type": "string"
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "hubbard_v context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "const": "hubbard_v"
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "Hubbard V Context Provider Schema",
+                                                    "description": "Hubbard V parameters for DFT+U+V calculation.",
+                                                    "type": "array",
+                                                    "minItems": 1,
+                                                    "items": {
+                                                        "type": "object",
+                                                        "properties": {
+                                                            "atomicSpecies": {
+                                                                "type": "string",
+                                                                "title": "Species 1"
+                                                            },
+                                                            "siteIndex": {
+                                                                "type": "integer",
+                                                                "title": "Site no 1"
+                                                            },
+                                                            "atomicOrbital": {
+                                                                "type": "string",
+                                                                "title": "Orbital 1"
+                                                            },
+                                                            "atomicSpecies2": {
+                                                                "type": "string",
+                                                                "title": "Species 2"
+                                                            },
+                                                            "siteIndex2": {
+                                                                "type": "integer",
+                                                                "title": "Site no 2"
+                                                            },
+                                                            "atomicOrbital2": {
+                                                                "type": "string",
+                                                                "title": "Orbital 2"
+                                                            },
+                                                            "hubbardVValue": {
+                                                                "type": "number",
+                                                                "title": "V (eV)"
+                                                            }
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                },
+                                                "extraData": {
+                                                    "type": "object"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "hubbard_legacy context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "const": "hubbard_legacy"
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "Hubbard Legacy Context Provider Schema",
+                                                    "description": "Hubbard parameters for DFT+U calculation.",
+                                                    "type": "array",
+                                                    "uniqueItems": true,
+                                                    "minItems": 1,
+                                                    "items": {
+                                                        "type": "object",
+                                                        "properties": {
+                                                            "atomicSpecies": {
+                                                                "type": "string",
+                                                                "title": "Atomic species"
+                                                            },
+                                                            "atomicSpeciesIndex": {
+                                                                "type": "integer",
+                                                                "title": "Species index"
+                                                            },
+                                                            "hubbardUValue": {
+                                                                "type": "number",
+                                                                "title": "Hubbard U (eV)"
+                                                            }
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                },
+                                                "extraData": {
+                                                    "type": "object"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "neb context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "const": "neb"
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "NEB Data Provider Schema",
+                                                    "description": "Number of intermediate NEB images.",
+                                                    "type": "object",
+                                                    "properties": {
+                                                        "nImages": {
+                                                            "type": "number"
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                },
+                                                "extraData": {
+                                                    "type": "object"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "boundaryConditions context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "const": "boundaryConditions"
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "Boundary Conditions Data Provider Schema",
+                                                    "type": "object",
+                                                    "properties": {
+                                                        "type": {
+                                                            "type": "string",
+                                                            "enum": [
+                                                                "pbc",
+                                                                "bc1",
+                                                                "bc2",
+                                                                "bc3"
+                                                            ],
+                                                            "default": "pbc",
+                                                            "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
+                                                        },
+                                                        "offset": {
+                                                            "type": "number"
+                                                        },
+                                                        "electricField": {
+                                                            "type": "number",
+                                                            "title": "Electric Field (eV/A)"
+                                                        },
+                                                        "targetFermiEnergy": {
+                                                            "type": "number",
+                                                            "title": "Target Fermi Energy (eV)"
+                                                        }
+                                                    }
+                                                },
+                                                "extraData": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "extraData with materialHash schema",
+                                                    "type": "object",
+                                                    "required": [
+                                                        "materialHash"
+                                                    ],
+                                                    "properties": {
+                                                        "materialHash": {
+                                                            "type": "string"
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "mlSettings context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "const": "mlSettings"
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "ML Settings Context Provider Schema",
+                                                    "description": "Settings important to machine learning runs.",
+                                                    "type": "object",
+                                                    "properties": {
+                                                        "target_column_name": {
+                                                            "type": "string"
+                                                        },
+                                                        "problem_category": {
+                                                            "type": "string",
+                                                            "enum": [
+                                                                "regression",
+                                                                "classification",
+                                                                "clustering"
+                                                            ]
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                },
+                                                "extraData": {
+                                                    "type": "object"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "mlTrainTestSplit context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "const": "mlTrainTestSplit"
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "ML Train Test Split Context Provider Schema",
+                                                    "description": "Fraction held as the test set. For example, a value of 0.2 corresponds to an 80/20 train/test split.",
+                                                    "type": "object",
+                                                    "properties": {
+                                                        "fraction_held_as_test_set": {
+                                                            "type": "number",
+                                                            "minimum": 0,
+                                                            "maximum": 1
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                },
+                                                "extraData": {
+                                                    "type": "object"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "dynamics context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "const": "dynamics"
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "Ion Dynamics Context Provider Schema",
+                                                    "description": "Important parameters for molecular dynamics calculation",
+                                                    "type": "object",
+                                                    "properties": {
+                                                        "numberOfSteps": {
+                                                            "type": "integer",
+                                                            "title": "numberOfSteps"
+                                                        },
+                                                        "timeStep": {
+                                                            "type": "number",
+                                                            "title": "timeStep (Hartree a.u.)"
+                                                        },
+                                                        "electronMass": {
+                                                            "type": "number",
+                                                            "title": "Effective electron mass"
+                                                        },
+                                                        "temperature": {
+                                                            "type": "number",
+                                                            "title": "Ionic temperature (K)"
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                },
+                                                "extraData": {
+                                                    "type": "object"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "collinearMagnetization context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "const": "collinearMagnetization"
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "Collinear Magnetization Context Provider Schema",
+                                                    "description": "Set starting magnetization, can have values in the range [-1, +1].",
+                                                    "type": "object",
+                                                    "required": [
+                                                        "startingMagnetization",
+                                                        "isTotalMagnetization",
+                                                        "totalMagnetization"
+                                                    ],
+                                                    "properties": {
+                                                        "startingMagnetization": {
+                                                            "type": "array",
+                                                            "items": {
+                                                                "type": "object",
+                                                                "required": [
+                                                                    "atomicSpecies",
+                                                                    "value",
+                                                                    "index"
+                                                                ],
+                                                                "properties": {
+                                                                    "atomicSpecies": {
+                                                                        "type": "string",
+                                                                        "title": "Atomic species"
+                                                                    },
+                                                                    "value": {
+                                                                        "type": "number",
+                                                                        "title": "Starting magnetization",
+                                                                        "minimum": -1,
+                                                                        "maximum": 1
+                                                                    },
+                                                                    "index": {
+                                                                        "type": "integer",
+                                                                        "title": "Index"
+                                                                    }
+                                                                }
+                                                            }
+                                                        },
+                                                        "isTotalMagnetization": {
+                                                            "type": "boolean",
+                                                            "title": "Set total magnetization instead"
+                                                        },
+                                                        "totalMagnetization": {
+                                                            "type": "number",
+                                                            "title": "Total magnetization"
+                                                        }
+                                                    }
+                                                },
+                                                "extraData": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "extraData with materialHash schema",
+                                                    "type": "object",
+                                                    "required": [
+                                                        "materialHash"
+                                                    ],
+                                                    "properties": {
+                                                        "materialHash": {
+                                                            "type": "string"
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                }
+                                            }
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "nonCollinearMagnetization context item schema",
+                                            "type": "object",
+                                            "required": [
+                                                "name",
+                                                "isEdited",
+                                                "data",
+                                                "extraData"
+                                            ],
+                                            "properties": {
+                                                "name": {
+                                                    "type": "string",
+                                                    "const": "nonCollinearMagnetization"
+                                                },
+                                                "data": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "Non Collinear Magnetization Context Provider Schema",
+                                                    "description": "Non-collinear magnetization parameters including starting magnetization, spin angles, and constraints.",
+                                                    "type": "object",
+                                                    "properties": {
+                                                        "isExistingChargeDensity": {
+                                                            "type": "boolean",
+                                                            "title": "Use existing charge density"
+                                                        },
+                                                        "isStartingMagnetization": {
+                                                            "type": "boolean",
+                                                            "title": "Set starting magnetization"
+                                                        },
+                                                        "startingMagnetization": {
+                                                            "type": "array",
+                                                            "items": {
+                                                                "type": "object",
+                                                                "properties": {
+                                                                    "index": {
+                                                                        "type": "integer",
+                                                                        "title": "Index"
+                                                                    },
+                                                                    "atomicSpecies": {
+                                                                        "type": "string",
+                                                                        "title": "Atomic species"
+                                                                    },
+                                                                    "value": {
+                                                                        "type": "number",
+                                                                        "title": "Starting magnetization"
+                                                                    }
+                                                                }
+                                                            }
+                                                        },
+                                                        "isArbitrarySpinAngle": {
+                                                            "type": "boolean",
+                                                            "title": "Set arbitrary spin angle"
+                                                        },
+                                                        "isArbitrarySpinDirection": {
+                                                            "type": "boolean",
+                                                            "title": "Set arbitrary spin direction"
+                                                        },
+                                                        "lforcet": {
+                                                            "type": "boolean"
+                                                        },
+                                                        "spinAngles": {
+                                                            "type": "array",
+                                                            "items": {
+                                                                "type": "object",
+                                                                "properties": {
+                                                                    "index": {
+                                                                        "type": "integer",
+                                                                        "title": "Index"
+                                                                    },
+                                                                    "atomicSpecies": {
+                                                                        "type": "string",
+                                                                        "title": "Atomic species"
+                                                                    },
+                                                                    "angle1": {
+                                                                        "type": "number",
+                                                                        "title": "Angle1 (deg)"
+                                                                    },
+                                                                    "angle2": {
+                                                                        "type": "number",
+                                                                        "title": "Angle2 (deg)"
+                                                                    }
+                                                                }
+                                                            }
+                                                        },
+                                                        "isConstrainedMagnetization": {
+                                                            "type": "boolean",
+                                                            "title": "Set constrained magnetization"
+                                                        },
+                                                        "constrainedMagnetization": {
+                                                            "type": "object",
+                                                            "properties": {
+                                                                "constrainType": {
+                                                                    "type": "string",
+                                                                    "title": "Constrain type",
+                                                                    "enum": [
+                                                                        "none",
+                                                                        "total",
+                                                                        "atomic",
+                                                                        "total direction",
+                                                                        "atomic direction"
+                                                                    ]
+                                                                },
+                                                                "lambda": {
+                                                                    "type": "number",
+                                                                    "title": "lambda"
+                                                                }
+                                                            }
+                                                        },
+                                                        "isFixedMagnetization": {
+                                                            "type": "boolean",
+                                                            "title": "Set Fixed magnetization (only applicable to constrained magnetization of 'total' type)"
+                                                        },
+                                                        "fixedMagnetization": {
+                                                            "type": "object",
+                                                            "properties": {
+                                                                "x": {
+                                                                    "type": "number",
+                                                                    "title": "X-component"
+                                                                },
+                                                                "y": {
+                                                                    "type": "number",
+                                                                    "title": "Y-component"
+                                                                },
+                                                                "z": {
+                                                                    "type": "number",
+                                                                    "title": "Z-component"
+                                                                }
+                                                            }
+                                                        }
+                                                    }
+                                                },
+                                                "extraData": {
+                                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                                    "title": "extraData with materialHash schema",
+                                                    "type": "object",
+                                                    "required": [
+                                                        "materialHash"
+                                                    ],
+                                                    "properties": {
+                                                        "materialHash": {
+                                                            "type": "string"
+                                                        }
+                                                    }
+                                                },
+                                                "isEdited": {
+                                                    "type": "boolean"
+                                                }
+                                            }
+                                        }
+                                    ],
+                                    "discriminator": {
+                                        "propertyName": "name"
+                                    }
+                                }
+                            }
+                        }
+                    },
+                    {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "assignment unit schema",
+                        "type": "object",
+                        "required": [
+                            "flowchartId",
+                            "monitors",
+                            "name",
+                            "operand",
+                            "postProcessors",
+                            "preProcessors",
+                            "results",
+                            "type",
+                            "value"
+                        ],
+                        "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": {
+                                "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"
+                                    }
+                                ]
+                            }
+                        }
+                    }
+                ],
+                "discriminator": {
+                    "propertyName": "type"
+                },
+                "required": [
+                    "type"
+                ]
+            }
+        },
+        "model": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Any model schema",
+            "type": "object",
+            "oneOf": [
+                {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "DFT model schema",
+                    "type": "object",
+                    "definitions": {
+                        "lda": {
+                            "required": [
+                                "type",
+                                "subtype",
+                                "functional",
+                                "method"
+                            ],
+                            "properties": {
+                                "type": {
+                                    "const": "dft"
+                                },
+                                "subtype": {
+                                    "const": "lda"
+                                },
+                                "functional": {
+                                    "enum": [
+                                        "pz",
+                                        "pw",
+                                        "vwn",
+                                        "other"
+                                    ]
+                                },
+                                "method": {
+                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                    "title": "base method",
+                                    "type": "object",
+                                    "required": [
+                                        "type",
+                                        "subtype"
+                                    ],
+                                    "properties": {
+                                        "type": {
+                                            "description": "general type of this method, eg. `pseudopotential`",
+                                            "type": "string"
+                                        },
+                                        "subtype": {
+                                            "description": "general subtype of this method, eg. `ultra-soft`",
+                                            "type": "string"
+                                        },
+                                        "precision": {
+                                            "description": "Object showing the actual possible precision based on theory and implementation",
+                                            "type": "object"
+                                        },
+                                        "data": {
+                                            "description": "additional data specific to method, eg. array of pseudopotentials",
+                                            "type": "object",
+                                            "additionalProperties": true,
+                                            "properties": {
+                                                "searchText": {
+                                                    "type": "string"
+                                                }
+                                            }
+                                        }
+                                    }
+                                }
+                            }
+                        },
+                        "gga": {
+                            "required": [
+                                "type",
+                                "subtype",
+                                "functional",
+                                "method"
+                            ],
+                            "properties": {
+                                "type": {
+                                    "const": "dft"
+                                },
+                                "subtype": {
+                                    "const": "gga"
+                                },
+                                "functional": {
+                                    "enum": [
+                                        "pbe",
+                                        "pbesol",
+                                        "pw91",
+                                        "other"
+                                    ]
+                                },
+                                "method": {
+                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                    "title": "base method",
+                                    "type": "object",
+                                    "required": [
+                                        "type",
+                                        "subtype"
+                                    ],
+                                    "properties": {
+                                        "type": {
+                                            "description": "general type of this method, eg. `pseudopotential`",
+                                            "type": "string"
+                                        },
+                                        "subtype": {
+                                            "description": "general subtype of this method, eg. `ultra-soft`",
+                                            "type": "string"
+                                        },
+                                        "precision": {
+                                            "description": "Object showing the actual possible precision based on theory and implementation",
+                                            "type": "object"
+                                        },
+                                        "data": {
+                                            "description": "additional data specific to method, eg. array of pseudopotentials",
+                                            "type": "object",
+                                            "additionalProperties": true,
+                                            "properties": {
+                                                "searchText": {
+                                                    "type": "string"
+                                                }
+                                            }
+                                        }
+                                    }
+                                }
+                            }
+                        },
+                        "hybrid": {
+                            "required": [
+                                "type",
+                                "subtype",
+                                "functional",
+                                "method"
+                            ],
+                            "properties": {
+                                "type": {
+                                    "const": "dft"
+                                },
+                                "subtype": {
+                                    "const": "hybrid"
+                                },
+                                "functional": {
+                                    "enum": [
+                                        "b3lyp",
+                                        "hse06"
+                                    ]
+                                },
+                                "method": {
+                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                    "title": "base method",
+                                    "type": "object",
+                                    "required": [
+                                        "type",
+                                        "subtype"
+                                    ],
+                                    "properties": {
+                                        "type": {
+                                            "description": "general type of this method, eg. `pseudopotential`",
+                                            "type": "string"
+                                        },
+                                        "subtype": {
+                                            "description": "general subtype of this method, eg. `ultra-soft`",
+                                            "type": "string"
+                                        },
+                                        "precision": {
+                                            "description": "Object showing the actual possible precision based on theory and implementation",
+                                            "type": "object"
+                                        },
+                                        "data": {
+                                            "description": "additional data specific to method, eg. array of pseudopotentials",
+                                            "type": "object",
+                                            "additionalProperties": true,
+                                            "properties": {
+                                                "searchText": {
+                                                    "type": "string"
+                                                }
+                                            }
+                                        }
+                                    }
+                                }
+                            }
+                        }
+                    },
+                    "oneOf": [
+                        {
+                            "properties": {
+                                "type": {
+                                    "const": "dft"
+                                },
+                                "subtype": {
+                                    "const": "lda"
+                                },
+                                "functional": {
+                                    "enum": [
+                                        "pz",
+                                        "pw",
+                                        "vwn",
+                                        "other"
+                                    ]
+                                },
+                                "method": {
+                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                    "title": "base method",
+                                    "type": "object",
+                                    "required": [
+                                        "type",
+                                        "subtype"
+                                    ],
+                                    "properties": {
+                                        "type": {
+                                            "description": "general type of this method, eg. `pseudopotential`",
+                                            "type": "string"
+                                        },
+                                        "subtype": {
+                                            "description": "general subtype of this method, eg. `ultra-soft`",
+                                            "type": "string"
+                                        },
+                                        "precision": {
+                                            "description": "Object showing the actual possible precision based on theory and implementation",
+                                            "type": "object"
+                                        },
+                                        "data": {
+                                            "description": "additional data specific to method, eg. array of pseudopotentials",
+                                            "type": "object",
+                                            "additionalProperties": true,
+                                            "properties": {
+                                                "searchText": {
+                                                    "type": "string"
+                                                }
+                                            }
+                                        }
+                                    }
+                                }
+                            },
+                            "required": [
+                                "type",
+                                "subtype",
+                                "functional",
+                                "method"
+                            ]
+                        },
+                        {
+                            "properties": {
+                                "type": {
+                                    "const": "dft"
+                                },
+                                "subtype": {
+                                    "const": "gga"
+                                },
+                                "functional": {
+                                    "enum": [
+                                        "pbe",
+                                        "pbesol",
+                                        "pw91",
+                                        "other"
+                                    ]
+                                },
+                                "method": {
+                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                    "title": "base method",
+                                    "type": "object",
+                                    "required": [
+                                        "type",
+                                        "subtype"
+                                    ],
+                                    "properties": {
+                                        "type": {
+                                            "description": "general type of this method, eg. `pseudopotential`",
+                                            "type": "string"
+                                        },
+                                        "subtype": {
+                                            "description": "general subtype of this method, eg. `ultra-soft`",
+                                            "type": "string"
+                                        },
+                                        "precision": {
+                                            "description": "Object showing the actual possible precision based on theory and implementation",
+                                            "type": "object"
+                                        },
+                                        "data": {
+                                            "description": "additional data specific to method, eg. array of pseudopotentials",
+                                            "type": "object",
+                                            "additionalProperties": true,
+                                            "properties": {
+                                                "searchText": {
+                                                    "type": "string"
+                                                }
+                                            }
+                                        }
+                                    }
+                                }
+                            },
+                            "required": [
+                                "type",
+                                "subtype",
+                                "functional",
+                                "method"
+                            ]
+                        },
+                        {
+                            "properties": {
+                                "type": {
+                                    "const": "dft"
+                                },
+                                "subtype": {
+                                    "const": "hybrid"
+                                },
+                                "functional": {
+                                    "enum": [
+                                        "b3lyp",
+                                        "hse06"
+                                    ]
+                                },
+                                "method": {
+                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                    "title": "base method",
+                                    "type": "object",
+                                    "required": [
+                                        "type",
+                                        "subtype"
+                                    ],
+                                    "properties": {
+                                        "type": {
+                                            "description": "general type of this method, eg. `pseudopotential`",
+                                            "type": "string"
+                                        },
+                                        "subtype": {
+                                            "description": "general subtype of this method, eg. `ultra-soft`",
+                                            "type": "string"
+                                        },
+                                        "precision": {
+                                            "description": "Object showing the actual possible precision based on theory and implementation",
+                                            "type": "object"
+                                        },
+                                        "data": {
+                                            "description": "additional data specific to method, eg. array of pseudopotentials",
+                                            "type": "object",
+                                            "additionalProperties": true,
+                                            "properties": {
+                                                "searchText": {
+                                                    "type": "string"
+                                                }
+                                            }
+                                        }
+                                    }
+                                }
+                            },
+                            "required": [
+                                "type",
+                                "subtype",
+                                "functional",
+                                "method"
+                            ]
+                        }
+                    ],
+                    "discriminator": {
+                        "propertyName": "subtype"
+                    },
+                    "required": [
+                        "type"
+                    ],
+                    "properties": {
+                        "type": {
+                            "const": "dft"
+                        },
+                        "subtype": {
+                            "type": "string"
+                        },
+                        "functional": {
+                            "type": "string"
+                        },
+                        "method": {
+                            "type": "object"
+                        }
+                    }
+                },
+                {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "ML model schema",
+                    "type": "object",
+                    "properties": {
+                        "type": {
+                            "enum": [
+                                "ml"
+                            ]
+                        },
+                        "subtype": {
+                            "enum": [
+                                "re"
+                            ]
+                        },
+                        "method": {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "base method",
+                            "type": "object",
+                            "required": [
+                                "type",
+                                "subtype"
+                            ],
+                            "properties": {
+                                "type": {
+                                    "description": "general type of this method, eg. `pseudopotential`",
+                                    "type": "string"
+                                },
+                                "subtype": {
+                                    "description": "general subtype of this method, eg. `ultra-soft`",
+                                    "type": "string"
+                                },
+                                "precision": {
+                                    "description": "Object showing the actual possible precision based on theory and implementation",
+                                    "type": "object"
+                                },
+                                "data": {
+                                    "description": "additional data specific to method, eg. array of pseudopotentials",
+                                    "type": "object",
+                                    "additionalProperties": true,
+                                    "properties": {
+                                        "searchText": {
+                                            "type": "string"
+                                        }
+                                    }
+                                }
+                            }
+                        }
+                    },
+                    "required": [
+                        "type",
+                        "subtype",
+                        "method"
+                    ]
+                },
+                {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "Unknown model schema",
+                    "type": "object",
+                    "properties": {
+                        "type": {
+                            "enum": [
+                                "unknown"
+                            ]
+                        },
+                        "subtype": {
+                            "enum": [
+                                "unknown"
+                            ]
+                        },
+                        "method": {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "base method",
+                            "type": "object",
+                            "required": [
+                                "type",
+                                "subtype"
+                            ],
+                            "properties": {
+                                "type": {
+                                    "description": "general type of this method, eg. `pseudopotential`",
+                                    "type": "string"
+                                },
+                                "subtype": {
+                                    "description": "general subtype of this method, eg. `ultra-soft`",
+                                    "type": "string"
+                                },
+                                "precision": {
+                                    "description": "Object showing the actual possible precision based on theory and implementation",
+                                    "type": "object"
+                                },
+                                "data": {
+                                    "description": "additional data specific to method, eg. array of pseudopotentials",
+                                    "type": "object",
+                                    "additionalProperties": true,
+                                    "properties": {
+                                        "searchText": {
+                                            "type": "string"
+                                        }
+                                    }
+                                }
+                            }
+                        }
+                    },
+                    "required": [
+                        "type",
+                        "subtype",
+                        "method"
+                    ]
+                }
+            ],
+            "discriminator": {
+                "propertyName": "type"
+            }
+        },
+        "application": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "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"
+                },
+                "summary": {
+                    "description": "Application's short description.",
+                    "type": "string"
+                },
+                "version": {
+                    "description": "Application version. e.g. 5.3.5",
+                    "type": "string"
+                },
+                "build": {
+                    "description": "Application build. e.g. VTST",
+                    "type": "string"
+                },
+                "isDefaultVersion": {
+                    "description": "Whether the version is the default version",
+                    "type": "boolean"
+                },
+                "hasAdvancedComputeOptions": {
+                    "description": "Whether advanced compute options are present",
+                    "type": "boolean"
+                },
+                "isLicensed": {
+                    "description": "Whether licensing is present",
+                    "type": "boolean"
+                },
+                "isUsingMaterial": {
+                    "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"
+                        }
+                    }
+                }
+            }
+        },
+        "isMultiMaterial": {
+            "type": "boolean"
+        },
+        "isDraft": {
+            "description": "Defines whether to store the results/properties extracted in this unit to properties collection",
+            "type": "boolean",
+            "default": false
+        }
+    }
+}