Function _request

tests/test_cpp_core.py:112–153

(
    mode: str,
    *,
    xc: str = "NONE",
    scheme: str = "Gamma",
    grid: list[int] | None = None,
    shift: list[float] | None = None,
)

def _request(
    mode: str,
    *,
    xc: str = "NONE",
    scheme: str = "Gamma",
    grid: list[int] | None = None,
    shift: list[float] | None = None,
) -> dict:
    if grid is None:
        grid = [1, 1, 1]
    if shift is None:
        shift = [0.0, 0.0, 0.0]
    return {
        "case_id": f"cpp_core_{mode}",
        "mode": mode,
        "input": {
            "structure": {
                "lattice": [[SC_A_ANG, 0.0, 0.0], [0.0, SC_A_ANG, 0.0], [0.0, 0.0, SC_A_ANG]],
                "coordinate_mode": "Direct",
                "atoms": [
                    {"element": "H", "position": [0.0, 0.0, 0.0]},
                    {"element": "H", "position": [0.5, 0.5, 0.5]},
                ],
            },
            "settings": {
                "xc": xc,
                "encut_ev": 6.0 * 27.211386245988,
                "kpoints": {"scheme": scheme, "grid": grid, "shift": shift},
                "ediff": 1e-6,
                "ismear": 0,
                "nelm": 40,
                "mix_beta": 0.4,
            },
            "files": {
                "POSCAR": {"path": "input/POSCAR", "sha256": "0" * 64},
                "INCAR": {"path": "input/INCAR", "sha256": "1" * 64},
                "KPOINTS": {"path": "input/KPOINTS", "sha256": "2" * 64},
            },
        },
        "resources": {},
        "runtime_policy": {},
    }

def test_cpp_core_module_metadata_when_available() -> None:
    if not materialdft_cpp_core.is_available():