diff --git a/src/raspa_ase/calculator.py b/src/raspa_ase/calculator.py index b3b8aec..936b39b 100644 --- a/src/raspa_ase/calculator.py +++ b/src/raspa_ase/calculator.py @@ -37,9 +37,8 @@ def __init__(self, binary: Path | str | None = None, **kwargs) -> None: Parameters ---------- - argv - The command line arguments to the RASPA executable. - This defaults to doing `${RASPA_DIR}/bin/simulate simulation.input` + binary + The binary to run RASPA. This defaults to doing `${RASPA_DIR}/bin/simulate` and typically does not need to be changed. Returns