{
    "$id": "https://schemas.httk.org/defs/v0.1/workflows/vasp-general",
    "title": "VASP general calculation",
    "description": "This workflow declaration defines the httk vasp-general workflow: it runs any VASP calculation whose input files the job supplies, all of them except the POTCAR, which may also be assembled from a pseudopotential library.\nIt defines the meaning of its roles: input role initial_structure is a structures entry containing the structure the calculation starts from.\nOutput role final_structure is a structures entry containing the structure the calculation ended with, and output role total_energy is a records entry containing the final total energy of the calculation.",
    "x-httk-definition": {
        "kind": "workflow_declaration",
        "format": "0.1",
        "version": "0.1.0",
        "name": "vasp-general",
        "label": "vasp_general_workflow_httk"
    },
    "inputs": [
        {
            "name": "initial_structure",
            "entry_type": "structures",
            "ref": "https://schemas.optimade.org/defs/v1.3/entrytypes/optimade/structures",
            "description": "The structure the calculation starts from."
        }
    ],
    "outputs": [
        {
            "name": "final_structure",
            "entry_type": "structures",
            "ref": "https://schemas.optimade.org/defs/v1.3/entrytypes/optimade/structures",
            "description": "The structure the calculation ended with."
        },
        {
            "name": "total_energy",
            "entry_type": "records",
            "ref": "https://schemas.httk.org/defs/v0.1/properties/core/total_energy",
            "description": "The final total energy of the calculation."
        }
    ]
}