Skip to content

Commit

Permalink
Fix docstrings
Browse files Browse the repository at this point in the history
  • Loading branch information
ElliottKasoar committed Feb 23, 2024
1 parent 51f8ebe commit 0cbdcae
Show file tree
Hide file tree
Showing 2 changed files with 7 additions and 7 deletions.
10 changes: 5 additions & 5 deletions janus_core/geom_opt.py
Original file line number Diff line number Diff line change
Expand Up @@ -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
-------
Expand Down
4 changes: 2 additions & 2 deletions janus_core/single_point.py
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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,
Expand Down

0 comments on commit 0cbdcae

Please sign in to comment.