diff --git a/src/raspa_ase/calculator.py b/src/raspa_ase/calculator.py index b212e5f..36339c4 100644 --- a/src/raspa_ase/calculator.py +++ b/src/raspa_ase/calculator.py @@ -114,8 +114,8 @@ def execute(self, directory: Path | str, profile: RaspaProfile) -> None: """ profile.run(directory, self.output_file) + @staticmethod def write_input( - self, directory: Path | str, atoms: Atoms, parameters: dict[str, Any], @@ -148,7 +148,8 @@ def write_input( write_simulation_input(parameters, directory / SIMULATION_INPUT) write_frameworks(frameworks, directory) - def read_results(self, directory: Path | str) -> Results: + @staticmethod + def read_results(directory: Path | str) -> Results: """ Read the results of a RASPA calculation.