Structured Representation for VASP

We present below the structured data for the VASP modeling application.

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{
    "schemaId": "software-directory/modeling/vasp",
    "$schema": "http://json-schema.org/draft-04/schema#",
    "title": "vienna ab-inito simulation package",
    "type": "object",
    "allOf": [
        {
            "schemaId": "software/application",
            "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"
            ]
        }
    ],
    "properties": {
        "name": {
            "enum": [
                "vasp"
            ]
        },
        "summary": {
            "enum": [
                "vienna ab-initio simulation package"
            ]
        },
        "flavor": {
            "enum": [
                "vasp",
                "vasp_nscf",
                "vasp_bands"
            ]
        },
        "version": {
            "enum": [
                "5.3.5"
            ]
        },
        "exec": {
            "enum": [
                "vasp"
            ]
        }
    }
}
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{
    "name": "vasp",
    "shortName": "vasp",
    "summary": "vienna ab-initio simulation package",
    "version": "5.3.5"
}