{
    "$id": "https://schemas.httk.org/defs/v0.1/workflows/vasp-relax",
    "title": "VASP structure relaxation",
    "description": "This workflow declaration defines the httk vasp-relax workflow: it relaxes the geometry of a crystal structure with VASP.\nIt defines the meaning of its roles: input role initial_structure is a structures entry containing the structure to relax.\nOutput role relaxed_structure is a structures entry containing the relaxed geometry, and output role total_energy is a records entry containing the final total energy of the relaxed structure.",
    "x-httk-definition": {
        "kind": "workflow_declaration",
        "format": "0.1",
        "version": "0.1.0",
        "name": "vasp-relax",
        "label": "vasp_relax_workflow_httk"
    },
    "inputs": [
        {
            "name": "initial_structure",
            "entry_type": "structures",
            "ref": "https://schemas.optimade.org/defs/v1.3/entrytypes/optimade/structures",
            "description": "The structure to relax."
        }
    ],
    "outputs": [
        {
            "name": "relaxed_structure",
            "entry_type": "structures",
            "ref": "https://schemas.optimade.org/defs/v1.3/entrytypes/optimade/structures",
            "description": "The relaxed geometry."
        },
        {
            "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 relaxed structure."
        }
    ]
}