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Units: Structured Representation

The JSON structured representations for the different types of units supported on our platform are contained in the expandable sections presented throughout the present page, accompanied each time by a corresponding example.

For a description of unit input templating, the reader is referred to this section of the documentation.

General Case

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{
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "required": [
        "type", 
        "flowchartId"
    ], 
    "type": "object", 
    "properties": {
        "status": {
            "enum": [
                "idle", 
                "active", 
                "warning", 
                "error", 
                "finished"
            ], 
            "type": "string", 
            "description": "Status of the unit."
        }, 
        "head": {
            "type": "boolean", 
            "description": "Whether this unit is the first one to be executed."
        }, 
        "flowchartId": {
            "type": "string", 
            "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
        }, 
        "name": {
            "type": "string", 
            "description": "name of the unit. e.g. pw_scf"
        }, 
        "next": {
            "type": "string", 
            "description": "Next unit's flowchartId. If empty, the current unit is the last."
        }, 
        "type": {
            "type": "string", 
            "description": "type of the unit"
        }
    }, 
    "title": "workflow unit schema"
}
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{
    "status": "idle", 
    "type": "execution", 
    "head": true, 
    "flowchartId": "pw-scf", 
    "name": "pw_scf"
}

Execution

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{
    "allOf": [
        {
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }, 
        {
            "type": "object", 
            "properties": {
                "postProcessors": {
                    "items": {
                        "oneOf": [
                            {
                                "required": [
                                    "name"
                                ], 
                                "type": "object", 
                                "properties": {
                                    "name": {
                                        "type": "string", 
                                        "description": "The name of this item. e.g. scf_accuracy"
                                    }
                                }, 
                                "title": "result schema"
                            }
                        ], 
                        "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                        "title": "runtime item schema"
                    }, 
                    "type": "array", 
                    "description": "names of the post-processors for this calculation"
                }, 
                "results": {
                    "items": {
                        "oneOf": [
                            {
                                "required": [
                                    "name"
                                ], 
                                "type": "object", 
                                "properties": {
                                    "name": {
                                        "type": "string", 
                                        "description": "The name of this item. e.g. scf_accuracy"
                                    }
                                }, 
                                "title": "result schema"
                            }
                        ], 
                        "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                        "title": "runtime item schema"
                    }, 
                    "type": "array", 
                    "description": "names of the results for this calculation"
                }, 
                "preProcessors": {
                    "items": {
                        "oneOf": [
                            {
                                "required": [
                                    "name"
                                ], 
                                "type": "object", 
                                "properties": {
                                    "name": {
                                        "type": "string", 
                                        "description": "The name of this item. e.g. scf_accuracy"
                                    }
                                }, 
                                "title": "result schema"
                            }
                        ], 
                        "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                        "title": "runtime item schema"
                    }, 
                    "type": "array", 
                    "description": "names of the pre-processors for this calculation"
                }, 
                "monitors": {
                    "items": {
                        "oneOf": [
                            {
                                "required": [
                                    "name"
                                ], 
                                "type": "object", 
                                "properties": {
                                    "name": {
                                        "type": "string", 
                                        "description": "The name of this item. e.g. scf_accuracy"
                                    }
                                }, 
                                "title": "result schema"
                            }
                        ], 
                        "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                        "title": "runtime item schema"
                    }, 
                    "type": "array", 
                    "description": "names of the monitors for this calculation"
                }
            }, 
            "title": "runtime items schema (pre-/post-processors, monitors, results"
        }
    ], 
    "required": [
        "input", 
        "application"
    ], 
    "title": "execution unit schema (base)", 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "type": "object", 
    "properties": {
        "executable": {
            "description": "Contains information about the simulation engine/application executable.", 
            "allOf": [
                {
                    "type": "object", 
                    "properties": {
                        "postProcessors": {
                            "items": {
                                "oneOf": [
                                    {
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the post-processors for this calculation"
                        }, 
                        "results": {
                            "items": {
                                "oneOf": [
                                    {
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the results for this calculation"
                        }, 
                        "preProcessors": {
                            "items": {
                                "oneOf": [
                                    {
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the pre-processors for this calculation"
                        }, 
                        "monitors": {
                            "items": {
                                "oneOf": [
                                    {
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the monitors for this calculation"
                        }
                    }, 
                    "title": "runtime items schema (pre-/post-processors, monitors, results"
                }
            ], 
            "required": [
                "name", 
                "applicationId"
            ], 
            "title": "executable schema", 
            "type": "object", 
            "properties": {
                "applicationId": {
                    "items": {
                        "type": "string"
                    }, 
                    "type": "array", 
                    "description": "_ids of the application this executable belongs to"
                }, 
                "name": {
                    "type": "string", 
                    "description": "The name of the executable. e.g. pw.x"
                }
            }
        }, 
        "compute": {
            "properties": {
                "errors": {
                    "items": {
                        "required": [
                            "domain", 
                            "reason", 
                            "message"
                        ], 
                        "type": "object", 
                        "properties": {
                            "domain": {
                                "enum": [
                                    "rupy", 
                                    "alfred", 
                                    "celim", 
                                    "webapp"
                                ], 
                                "type": "string", 
                                "description": "Domain of the error appearance (internal)."
                            }, 
                            "message": {
                                "type": "string", 
                                "description": "Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'"
                            }, 
                            "reason": {
                                "type": "string", 
                                "description": "Should be a short, unique, machine-readable error code string. e.g. FileNotFound"
                            }
                        }
                    }, 
                    "type": "array", 
                    "description": "Computation error. Optional. Appears only if something happens on jobs execution."
                }, 
                "maxCPU": {
                    "type": "integer", 
                    "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."
                }, 
                "cluster": {
                    "required": [
                        "fqdn", 
                        "jid"
                    ], 
                    "type": "object", 
                    "description": "Cluster where the job is executed. Optional on create. Required on job submission.", 
                    "properties": {
                        "jid": {
                            "type": "string", 
                            "description": "Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io"
                        }, 
                        "fqdn": {
                            "type": "string", 
                            "description": "FQDN of the cluster. e.g. master-1-staging.exabyte.io"
                        }
                    }
                }, 
                "excludeFilesPattern": {
                    "type": "string", 
                    "description": "A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix"
                }, 
                "ppn": {
                    "type": "integer", 
                    "description": "number of CPUs used for the job inside the RMS."
                }, 
                "queue": {
                    "enum": [
                        "D", 
                        "OR", 
                        "SR", 
                        "OF", 
                        "SF"
                    ], 
                    "type": "string", 
                    "description": "Name of the submission queue inside the Resource Management System (RMS). D: debug, OR: on-demand reuglar, SR: saving reuglar, OF: on-demand fast, SF: saving fast"
                }, 
                "timeLimit": {
                    "type": "string", 
                    "description": "Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'"
                }, 
                "notify": {
                    "type": "string", 
                    "description": "Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined."
                }, 
                "nodes": {
                    "type": "integer", 
                    "description": "number of nodes used for the job inside the RMS."
                }, 
                "email": {
                    "type": "string", 
                    "description": "Email address to notify about job execution."
                }, 
                "arguments": {
                    "type": "object", 
                    "description": "Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere"
                }
            }, 
            "required": [
                "queue", 
                "nodes", 
                "ppn", 
                "timeLimit"
            ], 
            "description": "Unit's specific computational parameters. Overrides computeArgs object inside the Job entity.", 
            "title": "compute arguments schema"
        }, 
        "application": {
            "properties": {
                "build": {
                    "type": "string", 
                    "description": "Application build. e.g. VTST"
                }, 
                "shortName": {
                    "type": "string", 
                    "description": "The short name of the application. e.g. qe"
                }, 
                "version": {
                    "type": "string", 
                    "description": "Application version. e.g. 5.3.5"
                }, 
                "name": {
                    "type": "string", 
                    "description": "The name of the application. e.g. espresso"
                }, 
                "summary": {
                    "type": "string", 
                    "description": "Application's short description."
                }
            }, 
            "required": [
                "name"
            ], 
            "type": "object", 
            "description": "Contains information about the simulation engine/application.", 
            "title": "application schema (base)"
        }, 
        "input": {
            "description": "unit input (type to be specified by the application's execution unit)"
        }, 
        "flavor": {
            "description": "Contains information about the simulation engine/application flavor.", 
            "allOf": [
                {
                    "type": "object", 
                    "properties": {
                        "postProcessors": {
                            "items": {
                                "oneOf": [
                                    {
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the post-processors for this calculation"
                        }, 
                        "results": {
                            "items": {
                                "oneOf": [
                                    {
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the results for this calculation"
                        }, 
                        "preProcessors": {
                            "items": {
                                "oneOf": [
                                    {
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the pre-processors for this calculation"
                        }, 
                        "monitors": {
                            "items": {
                                "oneOf": [
                                    {
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the monitors for this calculation"
                        }
                    }, 
                    "title": "runtime items schema (pre-/post-processors, monitors, results"
                }
            ], 
            "required": [
                "name", 
                "executableId"
            ], 
            "title": "flavor schema", 
            "type": "object", 
            "properties": {
                "input": {
                    "items": {
                        "required": [
                            "templateId"
                        ], 
                        "type": "object", 
                        "properties": {
                            "name": {
                                "type": "string", 
                                "description": "name of the resulting input file, if different than template name"
                            }, 
                            "templateId": {
                                "type": "string"
                            }
                        }, 
                        "title": "execution unit input item schema for physics-based simulation engines"
                    }, 
                    "type": "array", 
                    "title": "execution unit input schema"
                }, 
                "executableId": {
                    "type": "string", 
                    "description": "_id of the executable this flavor belongs to"
                }, 
                "name": {
                    "type": "string", 
                    "description": "The name of the executable flavor. e.g. `pw_scf`"
                }
            }
        }, 
        "type": {
            "enum": [
                "execution"
            ]
        }
    }
}
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{
    "status": "idle", 
    "executable": {
        "name": "pw.x", 
        "results": [
            {
                "name": "atomic_forces"
            }
        ], 
        "postProcessors": [], 
        "preProcessors": [], 
        "advancedComputeOptions": true, 
        "applicationId": [
            "eaJepm4AWfqpaCw59"
        ], 
        "monitors": [
            {
                "name": "standard_output"
            }
        ], 
        "isDefault": true
    }, 
    "flowchartId": "execution", 
    "name": "execution", 
    "results": [
        {
            "name": "harris_foulkes_estimate"
        }
    ], 
    "head": true, 
    "next": "pw-bands", 
    "application": {
        "shortName": "qe", 
        "version": "5.1.1", 
        "name": "espresso", 
        "summary": "Quantum Espresso"
    }, 
    "postProcessors": [], 
    "preProcessors": [], 
    "input": [
        {
            "content": "K_POINTS automatic\n2 2 2 0 0 0", 
            "name": "pw_scf.in"
        }
    ], 
    "compute": null, 
    "flavor": {
        "input": [
            {
                "templateId": "dJ7HYz5pQ4AuN5qc9"
            }
        ], 
        "executableId": "4987JFJ3kKbwvFSG7", 
        "name": "pw_scf"
    }, 
    "type": "execution", 
    "monitors": [
        {
            "name": "scf_accuracy"
        }, 
        {
            "name": "standard_output"
        }
    ]
}

Processing

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{
    "allOf": [
        {
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }
    ], 
    "required": [
        "operation", 
        "operationType", 
        "inputData"
    ], 
    "title": "processing unit schema", 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "type": "object", 
    "properties": {
        "operation": {
            "type": "string", 
            "description": "Contains information about the operation used."
        }, 
        "type": {
            "enum": [
                "processing"
            ]
        }, 
        "inputData": {
            "description": "unit input (type to be specified by the child units)"
        }, 
        "operationType": {
            "type": "string", 
            "description": "Contains information about the specific type of the operation used."
        }
    }
}
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{
    "status": "idle", 
    "flowchartId": "data_transformation_manipulation", 
    "name": "data_transformation_manipulation", 
    "operationType": "manipulation", 
    "operation": "data_transformation", 
    "type": "processing", 
    "inputData": {
        "cleanMissingData": true, 
        "replaceNoneValuesWith": 0, 
        "removeDuplicateRows": true
    }
}

I/O

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{
    "allOf": [
        {
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }
    ], 
    "required": [
        "subtype", 
        "source", 
        "input"
    ], 
    "title": "data IO unit schema", 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "type": "object", 
    "properties": {
        "subtype": {
            "enum": [
                "input", 
                "output", 
                "dataFrame"
            ]
        }, 
        "type": {
            "enum": [
                "io"
            ]
        }, 
        "input": {
            "items": {
                "anyOf": [
                    {
                        "required": [
                            "endpoint", 
                            "endpoint_options"
                        ], 
                        "type": "object", 
                        "properties": {
                            "endpoint": {
                                "type": "string", 
                                "description": "rest API endpoint"
                            }, 
                            "endpoint_options": {
                                "type": "object", 
                                "description": "rest API endpoint options"
                            }, 
                            "name": {
                                "type": "string", 
                                "description": "the name of the variable in local scope to save the data under"
                            }
                        }, 
                        "title": "data IO rest API input schema"
                    }, 
                    {
                        "oneOf": [
                            {
                                "required": [
                                    "ids"
                                ], 
                                "properties": {
                                    "ids": {
                                        "type": "array", 
                                        "description": "IDs of item to retrieve from db"
                                    }
                                }
                            }, 
                            {
                                "required": [
                                    "collection", 
                                    "draft"
                                ], 
                                "properties": {
                                    "draft": {
                                        "default": true, 
                                        "type": "boolean", 
                                        "description": "whether the result should be saved as draft"
                                    }, 
                                    "collection": {
                                        "type": "string", 
                                        "description": "db collection name"
                                    }
                                }
                            }
                        ], 
                        "type": "object", 
                        "title": "data IO database input/output schema"
                    }
                ]
            }, 
            "type": "array"
        }, 
        "source": {
            "enum": [
                "api", 
                "db"
            ]
        }
    }
}
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{
    "status": "idle", 
    "head": true, 
    "flowchartId": "io", 
    "name": "io", 
    "subtype": "input", 
    "source": "api", 
    "input": [
        {
            "endpoint": "data-frame", 
            "endpoint_options": {
                "headers": {
                    "X-User-Id": "", 
                    "X-Auth-Token": ""
                }, 
                "data": {
                    "targets": [
                        "band_gaps:indirect", 
                        "band_gaps:direct"
                    ], 
                    "features": [
                        "elemental_ratio:Si", 
                        "elemental_ratio:Ge", 
                        "ionization_potential:Ge", 
                        "ionization_potential:Si"
                    ], 
                    "ids": [
                        "KuAsBRwofzGfHPWiT"
                    ]
                }, 
                "method": "POST", 
                "params": {
                    "query": {
                        "formula": "SiGe"
                    }
                }
            }
        }
    ], 
    "type": "io"
}

Assignment

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{
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "allOf": [
        {
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }
    ], 
    "type": "object", 
    "properties": {
        "assignment": {
            "required": [
                "name", 
                "value"
            ], 
            "type": "object", 
            "properties": {
                "input": {
                    "items": {
                        "required": [
                            "scope", 
                            "name"
                        ], 
                        "type": "object", 
                        "properties": {
                            "scope": {
                                "type": "string", 
                                "description": "Scope of the variable. e.g. 'global' or 'flowchart_id_2'"
                            }, 
                            "name": {
                                "type": "string", 
                                "description": "Name of the input data. e.g. total_energy"
                            }
                        }, 
                        "title": "workflow unit input schema"
                    }, 
                    "type": "array", 
                    "description": "Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment."
                }, 
                "name": {
                    "type": "string", 
                    "description": "Name of the global variable. e.g. 'x'"
                }, 
                "value": {
                    "type": "string", 
                    "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)"
                }
            }
        }, 
        "type": {
            "enum": [
                "assignment"
            ]
        }
    }, 
    "title": "assignment unit schema"
}
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{
    "status": "idle", 
    "head": true, 
    "flowchartId": "assignment", 
    "name": "assignment", 
    "assignment": {
        "input": [
            {
                "scope": "global", 
                "name": "N_K_x"
            }, 
            {
                "scope": "global", 
                "name": "N_K_y"
            }
        ], 
        "name": "N_K_x", 
        "value": "N_K_x+N_K_y+1"
    }, 
    "type": "assignment"
}

Conditional

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{
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "allOf": [
        {
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }
    ], 
    "type": "object", 
    "properties": {
        "type": {
            "enum": [
                "condition"
            ]
        }, 
        "condition": {
            "required": [
                "input", 
                "statement", 
                "then", 
                "else"
            ], 
            "type": "object", 
            "properties": {
                "then": {
                    "type": "string", 
                    "description": "Flowchart ID reference for `then` part of the condition."
                }, 
                "maxOccurrences": {
                    "type": "integer", 
                    "description": "Maximum occurrence of the condition, usable for loops."
                }, 
                "else": {
                    "type": "string", 
                    "description": "Flowchart ID reference for `else` part of the condition."
                }, 
                "statement": {
                    "type": "string", 
                    "description": "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'"
                }, 
                "input": {
                    "items": {
                        "required": [
                            "scope", 
                            "name"
                        ], 
                        "type": "object", 
                        "properties": {
                            "scope": {
                                "type": "string", 
                                "description": "Scope of the variable. e.g. 'global' or 'flowchart_id_2'"
                            }, 
                            "name": {
                                "type": "string", 
                                "description": "Name of the input data. e.g. total_energy"
                            }
                        }, 
                        "title": "workflow unit input schema"
                    }, 
                    "type": "array", 
                    "description": "Input information for condition."
                }, 
                "throwException": {
                    "type": "boolean", 
                    "description": "Throw exception on reaching to maximum occurence."
                }
            }
        }
    }, 
    "title": "condition unit schema"
}
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{
    "status": "idle", 
    "head": true, 
    "flowchartId": "condition", 
    "name": "condition", 
    "type": "condition", 
    "condition": {
        "then": "sample_id_4", 
        "maxOccurrences": 100, 
        "else": "sample_id_6", 
        "statement": "abs(x-total_energy) < 1e-5", 
        "input": [
            {
                "scope": "global", 
                "name": "x"
            }, 
            {
                "scope": "sample_id_2", 
                "name": "total_energy"
            }
        ], 
        "throwException": true
    }
}

Map

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{
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "allOf": [
        {
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }
    ], 
    "type": "object", 
    "properties": {
        "map": {
            "required": [
                "input", 
                "workflowId"
            ], 
            "type": "object", 
            "properties": {
                "input": {
                    "oneOf": [
                        {
                            "required": [
                                "scope", 
                                "name"
                            ], 
                            "properties": {
                                "scope": {
                                    "type": "string", 
                                    "description": "Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given."
                                }, 
                                "name": {
                                    "type": "string", 
                                    "description": "Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given."
                                }
                            }
                        }, 
                        {
                            "required": [
                                "values"
                            ], 
                            "properties": {
                                "values": {
                                    "items": {
                                        "type": "string"
                                    }, 
                                    "type": "array", 
                                    "description": "Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given."
                                }
                            }
                        }
                    ], 
                    "required": [
                        "target"
                    ], 
                    "type": "object", 
                    "description": "Input information for map.", 
                    "properties": {
                        "target": {
                            "type": "string", 
                            "description": "Name of the target variable to substitute using the values below. e.g. K_POINTS"
                        }
                    }
                }, 
                "workflowId": {
                    "type": "string", 
                    "description": "Id of workflow to run inside map"
                }
            }
        }, 
        "type": {
            "enum": [
                "map"
            ]
        }
    }, 
    "title": "map unit schema"
}
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{
    "status": "idle", 
    "map": {
        "input": {
            "values": [
                "2 2 2 0 0 0", 
                "3 3 3 0 0 0", 
                "4 4 4 0 0 0"
            ], 
            "target": "MAP_K_POINTS_1"
        }, 
        "workflowId": "zxjhEiaQvwWwvB3oM"
    }, 
    "head": true, 
    "flowchartId": "map", 
    "name": "map", 
    "type": "map"
}

Reduce

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{
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "allOf": [
        {
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }
    ], 
    "type": "object", 
    "properties": {
        "reduce": {
            "required": [
                "mapFlowchartId", 
                "input"
            ], 
            "type": "object", 
            "properties": {
                "input": {
                    "items": {
                        "required": [
                            "operation", 
                            "arguments"
                        ], 
                        "type": "object", 
                        "properties": {
                            "operation": {
                                "type": "string", 
                                "description": "reduce operation, e.g. aggregate"
                            }, 
                            "arguments": {
                                "items": {
                                    "type": "string"
                                }, 
                                "type": "array", 
                                "description": "arguments which are passed to reduce operation function"
                            }
                        }
                    }, 
                    "type": "array", 
                    "description": "input information for reduce unit"
                }, 
                "mapFlowchartId": {
                    "type": "string", 
                    "description": "corresponding map unit flowchart ID"
                }
            }
        }, 
        "type": {
            "enum": [
                "reduce"
            ]
        }
    }, 
    "title": "reduce unit schema"
}
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{
    "status": "idle", 
    "head": true, 
    "flowchartId": "reduce", 
    "name": "reduce", 
    "reduce": {
        "input": [
            {
                "operation": "aggregate", 
                "arguments": [
                    "band_gaps"
                ]
            }
        ], 
        "mapFlowchartId": "1"
    }, 
    "type": "reduce"
}