Structured Representations

We provide below examples of JSON-based structured representation for an application, and for each of its possible components (executables and flavors) and classification categories. This structured representation is based upon the Exabyte Data Convention implemented throughout our platform.

Work in progress

Some applications are yet to be fully integrated into our platform to have a structured representation. These are only available via Command Line Interface.

Application

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{
    "schemaId": "software/application",
    "$schema": "http://json-schema.org/draft-04/schema#",
    "title": "application schema (base)",
    "type": "object",
    "properties": {
        "name": {
            "description": "The name of the application. e.g. espresso",
            "type": "string"
        },
        "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"
        },
        "hasAdvancedComputeOptions": {
            "description": "Whether advanced compute options are present",
            "type": "boolean"
        },
        "isLicensed": {
            "description": "Whether licensing is present",
            "type": "boolean"
        }
    },
    "additionalProperties": true,
    "required": [
        "name"
    ]
}

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{
    "name": "espresso",
    "shortName": "qe",
    "summary": "Quantum Espresso",
    "version": "5.1.1",
    "hasAdvancedComputeOptions": true
}

Executable

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{
    "schemaId": "software/executable",
    "$schema": "http://json-schema.org/draft-04/schema#",
    "title": "executable schema",
    "type": "object",
    "allOf": [
        {
            "schemaId": "workflow/unit/runtime/runtime-items",
            "title": "runtime items schema (pre-/post-processors, monitors, results",
            "type": "object",
            "properties": {
                "preProcessors": {
                    "description": "names of the pre-processors for this calculation",
                    "type": "array",
                    "items": {
                        "schemaId": "workflow/unit/runtime/runtime-item",
                        "title": "runtime item schema",
                        "oneOf": [
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-name-object",
                                "title": "result schema",
                                "type": "object",
                                "properties": {
                                    "name": {
                                        "description": "The name of this item. e.g. scf_accuracy",
                                        "type": "string"
                                    }
                                },
                                "required": [
                                    "name"
                                ]
                            },
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-string",
                                "title": "result schema",
                                "description": "name of runtime item in shortened notation",
                                "type": "string"
                            }
                        ]
                    }
                },
                "postProcessors": {
                    "description": "names of the post-processors for this calculation",
                    "type": "array",
                    "items": {
                        "schemaId": "workflow/unit/runtime/runtime-item",
                        "title": "runtime item schema",
                        "oneOf": [
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-name-object",
                                "title": "result schema",
                                "type": "object",
                                "properties": {
                                    "name": {
                                        "description": "The name of this item. e.g. scf_accuracy",
                                        "type": "string"
                                    }
                                },
                                "required": [
                                    "name"
                                ]
                            },
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-string",
                                "title": "result schema",
                                "description": "name of runtime item in shortened notation",
                                "type": "string"
                            }
                        ]
                    }
                },
                "monitors": {
                    "description": "names of the monitors for this calculation",
                    "type": "array",
                    "items": {
                        "schemaId": "workflow/unit/runtime/runtime-item",
                        "title": "runtime item schema",
                        "oneOf": [
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-name-object",
                                "title": "result schema",
                                "type": "object",
                                "properties": {
                                    "name": {
                                        "description": "The name of this item. e.g. scf_accuracy",
                                        "type": "string"
                                    }
                                },
                                "required": [
                                    "name"
                                ]
                            },
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-string",
                                "title": "result schema",
                                "description": "name of runtime item in shortened notation",
                                "type": "string"
                            }
                        ]
                    }
                },
                "results": {
                    "description": "names of the results for this calculation",
                    "type": "array",
                    "items": {
                        "schemaId": "workflow/unit/runtime/runtime-item",
                        "title": "runtime item schema",
                        "oneOf": [
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-name-object",
                                "title": "result schema",
                                "type": "object",
                                "properties": {
                                    "name": {
                                        "description": "The name of this item. e.g. scf_accuracy",
                                        "type": "string"
                                    }
                                },
                                "required": [
                                    "name"
                                ]
                            },
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-string",
                                "title": "result schema",
                                "description": "name of runtime item in shortened notation",
                                "type": "string"
                            }
                        ]
                    }
                }
            }
        }
    ],
    "properties": {
        "name": {
            "description": "The name of the executable. e.g. pw.x",
            "type": "string"
        },
        "applicationId": {
            "description": "_ids of the application this executable belongs to",
            "type": "array",
            "items": {
                "type": "string"
            }
        },
        "hasAdvancedComputeOptions": {
            "description": "Whether advanced compute options are present",
            "type": "boolean"
        }
    },
    "required": [
        "name",
        "applicationId"
    ]
}

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{
    "advancedComputeOptions": true,
    "applicationId": [
        "eaJepm4AWfqpaCw59"
    ],
    "isDefault": true,
    "monitors": [
        {
            "name": "standard_output"
        }
    ],
    "name": "pw.x",
    "postProcessors": [],
    "preProcessors": [],
    "results": [
        {
            "name": "atomic_forces"
        }
    ]
}

Flavor

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{
    "schemaId": "software/flavor",
    "$schema": "http://json-schema.org/draft-04/schema#",
    "title": "flavor schema",
    "type": "object",
    "allOf": [
        {
            "schemaId": "workflow/unit/runtime/runtime-items",
            "title": "runtime items schema (pre-/post-processors, monitors, results",
            "type": "object",
            "properties": {
                "preProcessors": {
                    "description": "names of the pre-processors for this calculation",
                    "type": "array",
                    "items": {
                        "schemaId": "workflow/unit/runtime/runtime-item",
                        "title": "runtime item schema",
                        "oneOf": [
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-name-object",
                                "title": "result schema",
                                "type": "object",
                                "properties": {
                                    "name": {
                                        "description": "The name of this item. e.g. scf_accuracy",
                                        "type": "string"
                                    }
                                },
                                "required": [
                                    "name"
                                ]
                            },
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-string",
                                "title": "result schema",
                                "description": "name of runtime item in shortened notation",
                                "type": "string"
                            }
                        ]
                    }
                },
                "postProcessors": {
                    "description": "names of the post-processors for this calculation",
                    "type": "array",
                    "items": {
                        "schemaId": "workflow/unit/runtime/runtime-item",
                        "title": "runtime item schema",
                        "oneOf": [
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-name-object",
                                "title": "result schema",
                                "type": "object",
                                "properties": {
                                    "name": {
                                        "description": "The name of this item. e.g. scf_accuracy",
                                        "type": "string"
                                    }
                                },
                                "required": [
                                    "name"
                                ]
                            },
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-string",
                                "title": "result schema",
                                "description": "name of runtime item in shortened notation",
                                "type": "string"
                            }
                        ]
                    }
                },
                "monitors": {
                    "description": "names of the monitors for this calculation",
                    "type": "array",
                    "items": {
                        "schemaId": "workflow/unit/runtime/runtime-item",
                        "title": "runtime item schema",
                        "oneOf": [
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-name-object",
                                "title": "result schema",
                                "type": "object",
                                "properties": {
                                    "name": {
                                        "description": "The name of this item. e.g. scf_accuracy",
                                        "type": "string"
                                    }
                                },
                                "required": [
                                    "name"
                                ]
                            },
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-string",
                                "title": "result schema",
                                "description": "name of runtime item in shortened notation",
                                "type": "string"
                            }
                        ]
                    }
                },
                "results": {
                    "description": "names of the results for this calculation",
                    "type": "array",
                    "items": {
                        "schemaId": "workflow/unit/runtime/runtime-item",
                        "title": "runtime item schema",
                        "oneOf": [
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-name-object",
                                "title": "result schema",
                                "type": "object",
                                "properties": {
                                    "name": {
                                        "description": "The name of this item. e.g. scf_accuracy",
                                        "type": "string"
                                    }
                                },
                                "required": [
                                    "name"
                                ]
                            },
                            {
                                "schemaId": "workflow/unit/runtime/-runtime-item-string",
                                "title": "result schema",
                                "description": "name of runtime item in shortened notation",
                                "type": "string"
                            }
                        ]
                    }
                }
            }
        }
    ],
    "properties": {
        "name": {
            "description": "The name of the executable flavor. e.g. `pw_scf`",
            "type": "string"
        },
        "executableId": {
            "description": "_id of the executable this flavor belongs to",
            "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"
        },
        "input": {
            "title": "execution unit input schema",
            "type": "array",
            "items": {
                "schemaId": "workflow/unit/input/-inputItemId",
                "title": "execution unit input item schema for physics-based simulation engines",
                "type": "object",
                "properties": {
                    "templateId": {
                        "type": "string"
                    },
                    "templateName": {
                        "type": "string"
                    },
                    "name": {
                        "description": "name of the resulting input file, if different than template name",
                        "type": "string"
                    }
                },
                "required": [
                    "templateId"
                ]
            }
        }
    },
    "required": [
        "name",
        "executableId"
    ]
}

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{
    "executableId": "4987JFJ3kKbwvFSG7",
    "input": [
        {
            "templateId": "dJ7HYz5pQ4AuN5qc9"
        }
    ],
    "name": "pw_scf"
}