diff --git a/janus_core/geom_opt.py b/janus_core/geom_opt.py index 9753f6b2..de6cef4e 100644 --- a/janus_core/geom_opt.py +++ b/janus_core/geom_opt.py @@ -34,22 +34,22 @@ def optimize( fmax : float Set force convergence criteria for optimizer in units eV/Å. dyn_kwargs : Optional[dict[str, Any]] - kwargs to pass to dyn.run. Default is None. + kwargs to pass to dyn.run. Default is {}. filter_func : Optional[callable] Apply constraints to atoms through ASE filter function. Default is `FrechetCellFilter`. filter_kwargs : Optional[dict[str, Any]] - kwargs to pass to filter_func. Default is None. + kwargs to pass to filter_func. Default is {}. optimzer : callable ASE optimization function. Default is `LBFGS`. opt_kwargs : Optional[dict[str, Any]] - kwargs to pass to optimzer. Default is None. + kwargs to pass to optimzer. Default is {}. struct_kwargs : Optional[dict[str, Any]] kwargs to pass to ase.io.write to save optimized structure. - Must include "filename" keyword. Default is None. + Must include "filename" keyword. Default is {}. traj_kwargs : Optional[dict[str, Any]] kwargs to pass to ase.io.write to save optimization trajectory. - Must include "filename" keyword. Default is None. + Must include "filename" keyword. Default is {}. Returns ------- diff --git a/janus_core/single_point.py b/janus_core/single_point.py index f0b5cb70..5942ae42 100644 --- a/janus_core/single_point.py +++ b/janus_core/single_point.py @@ -33,7 +33,7 @@ def __init__( device : str Device to run model on. Default is "cpu". read_kwargs : Optional[dict[str, Any]] - kwargs to pass to ase.io.read. Default is None. + kwargs to pass to ase.io.read. Default is {}. """ self.architecture = architecture self.device = device @@ -61,7 +61,7 @@ def set_calculator( Parameters ---------- read_kwargs : Optional[dict[str, Any]] - kwargs to pass to ase.io.read. Default is None. + kwargs to pass to ase.io.read. Default is {}. """ calculator = choose_calculator( architecture=self.architecture,