Change none_to_dict to avoid nesting brackets (#349)

janus_core/calculations/base.py

@@ -133,8 +133,8 @@ def __init__(
         param_prefix : str | None
             Additional parameters to add to default file_prefix. Default is None.
         """
-        (read_kwargs, calc_kwargs, log_kwargs, tracker_kwargs) = none_to_dict(
-            (read_kwargs, calc_kwargs, log_kwargs, tracker_kwargs)
+        read_kwargs, calc_kwargs, log_kwargs, tracker_kwargs = none_to_dict(
+            read_kwargs, calc_kwargs, log_kwargs, tracker_kwargs
         )
 
         self.struct = struct

janus_core/calculations/descriptors.py

@@ -137,7 +137,7 @@ def __init__(
             Keyword arguments to pass to ase.io.write if saving structure with
             results of calculations. Default is {}.
         """
-        (read_kwargs, write_kwargs) = none_to_dict((read_kwargs, write_kwargs))
+        read_kwargs, write_kwargs = none_to_dict(read_kwargs, write_kwargs)
 
         self.invariants_only = invariants_only
         self.calc_per_element = calc_per_element

janus_core/calculations/eos.py

@@ -196,8 +196,8 @@ def __init__(
             Prefix for output filenames. Default is inferred from structure name, or
             chemical formula of the structure.
         """
-        (read_kwargs, minimize_kwargs, write_kwargs, plot_kwargs) = none_to_dict(
-            (read_kwargs, minimize_kwargs, write_kwargs, plot_kwargs)
+        read_kwargs, minimize_kwargs, write_kwargs, plot_kwargs = none_to_dict(
+            read_kwargs, minimize_kwargs, write_kwargs, plot_kwargs
         )
 
         self.min_volume = min_volume

janus_core/calculations/geom_opt.py

@@ -187,9 +187,9 @@ def __init__(
             Keyword arguments to pass to ase.io.write to save optimization trajectory.
             Must include "filename" keyword. Default is {}.
         """
-        (read_kwargs, filter_kwargs, opt_kwargs, write_kwargs, traj_kwargs) = (
+        read_kwargs, filter_kwargs, opt_kwargs, write_kwargs, traj_kwargs = (
             none_to_dict(
-                (read_kwargs, filter_kwargs, opt_kwargs, write_kwargs, traj_kwargs)
+                read_kwargs, filter_kwargs, opt_kwargs, write_kwargs, traj_kwargs
             )
         )
 

janus_core/calculations/md.py

@@ -339,13 +339,11 @@ def __init__(
             post_process_kwargs,
             correlation_kwargs,
         ) = none_to_dict(
-            (
-                read_kwargs,
-                minimize_kwargs,
-                write_kwargs,
-                post_process_kwargs,
-                correlation_kwargs,
-            )
+            read_kwargs,
+            minimize_kwargs,
+            write_kwargs,
+            post_process_kwargs,
+            correlation_kwargs,
         )
 
         self.ensemble = ensemble
@@ -1190,7 +1188,7 @@ def __init__(
         self.pressure = pressure
         super().__init__(*args, ensemble=ensemble, file_prefix=file_prefix, **kwargs)
 
-        ensemble_kwargs = ensemble_kwargs if ensemble_kwargs else {}
+        (ensemble_kwargs,) = none_to_dict(ensemble_kwargs)
         self.ttime = thermostat_time * units.fs
 
         if barostat_time:
@@ -1320,7 +1318,7 @@ def __init__(
         """
         super().__init__(*args, ensemble=ensemble, **kwargs)
 
-        ensemble_kwargs = ensemble_kwargs if ensemble_kwargs else {}
+        (ensemble_kwargs,) = none_to_dict(ensemble_kwargs)
         self.dyn = Langevin(
             self.struct,
             timestep=self.timestep,
@@ -1411,7 +1409,7 @@ def __init__(
             Additional keyword arguments.
         """
         super().__init__(*args, ensemble=ensemble, **kwargs)
-        ensemble_kwargs = ensemble_kwargs if ensemble_kwargs else {}
+        (ensemble_kwargs,) = none_to_dict(ensemble_kwargs)
 
         self.dyn = VelocityVerlet(
             self.struct,
@@ -1463,7 +1461,7 @@ def __init__(
         **kwargs
             Additional keyword arguments.
         """
-        ensemble_kwargs = ensemble_kwargs if ensemble_kwargs else {}
+        (ensemble_kwargs,) = none_to_dict(ensemble_kwargs)
         super().__init__(
             *args,
             ensemble=ensemble,
@@ -1575,7 +1573,7 @@ def __init__(
         **kwargs
             Additional keyword arguments.
         """
-        ensemble_kwargs = ensemble_kwargs if ensemble_kwargs else {}
+        (ensemble_kwargs,) = none_to_dict(ensemble_kwargs)
         super().__init__(
             *args,
             thermostat_time=thermostat_time,

janus_core/calculations/phonons.py

@@ -278,15 +278,13 @@ def __init__(
         enable_progress_bar : bool
             Whether to show a progress bar during phonon calculations. Default is False.
         """
-        (read_kwargs, displacement_kwargs, minimize_kwargs, dos_kwargs, pdos_kwargs) = (
+        read_kwargs, displacement_kwargs, minimize_kwargs, dos_kwargs, pdos_kwargs = (
             none_to_dict(
-                (
-                    read_kwargs,
-                    displacement_kwargs,
-                    minimize_kwargs,
-                    dos_kwargs,
-                    pdos_kwargs,
-                )
+                read_kwargs,
+                displacement_kwargs,
+                minimize_kwargs,
+                dos_kwargs,
+                pdos_kwargs,
             )
         )
 

janus_core/calculations/single_point.py

@@ -140,7 +140,7 @@ def __init__(
             Keyword arguments to pass to ase.io.write if saving structure with results
             of calculations. Default is {}.
         """
-        (read_kwargs, write_kwargs) = none_to_dict((read_kwargs, write_kwargs))
+        read_kwargs, write_kwargs = none_to_dict(read_kwargs, write_kwargs)
 
         self.write_results = write_results
         self.write_kwargs = write_kwargs

janus_core/helpers/mlip_calculators.py

@@ -14,6 +14,7 @@
 from ase.calculators.mixing import SumCalculator
 
 from janus_core.helpers.janus_types import Architectures, Devices, PathLike
+from janus_core.helpers.utils import none_to_dict
 
 if TYPE_CHECKING:
     from ase.calculators.calculator import Calculator
@@ -39,7 +40,7 @@ def _set_model_path(
     PathLike | torch.nn.Module | None
         Path to MLIP model file, loaded model, or None.
     """
-    kwargs = kwargs if kwargs else {}
+    (kwargs,) = none_to_dict(kwargs)
 
     # kwargs that may be used for `model_path`` for different MLIPs
     # Note: "model" for chgnet (but not mace_mp or mace_off) and "potential" may refer

janus_core/helpers/struct_io.py

@@ -22,6 +22,7 @@
     Properties,
 )
 from janus_core.helpers.mlip_calculators import choose_calculator
+from janus_core.helpers.utils import none_to_dict
 
 
 def results_to_info(
@@ -88,7 +89,7 @@ def attach_calculator(
     calc_kwargs : dict[str, Any] | None
         Keyword arguments to pass to the selected calculator. Default is {}.
     """
-    calc_kwargs = calc_kwargs if calc_kwargs else {}
+    (calc_kwargs,) = none_to_dict(calc_kwargs)
 
     calculator = choose_calculator(
         arch=arch,
@@ -151,7 +152,7 @@ def input_structs(
     MaybeSequence[Atoms]
         Structure(s) with attached MLIP calculators.
     """
-    read_kwargs = read_kwargs if read_kwargs else {}
+    (read_kwargs,) = none_to_dict(read_kwargs)
 
     # Validate parameters
     if not struct and not struct_path:
@@ -249,7 +250,7 @@ def output_structs(
     """
     # Separate kwargs for output_structs from kwargs for ase.io.write
     # This assumes values passed via kwargs have priority over passed parameters
-    write_kwargs = write_kwargs if write_kwargs else {}
+    (write_kwargs,) = none_to_dict(write_kwargs)
     set_info = write_kwargs.pop("set_info", set_info)
     properties = write_kwargs.pop("properties", properties)
     invalidate_calc = write_kwargs.pop("invalidate_calc", invalidate_calc)

janus_core/helpers/utils.py

@@ -151,13 +151,13 @@ def _build_filename(
         return built_filename
 
 
-def none_to_dict(dictionaries: Sequence[dict | None]) -> Generator[dict, None, None]:
+def none_to_dict(*dictionaries: Sequence[dict | None]) -> Generator[dict, None, None]:
     """
     Ensure dictionaries that may be None are dictionaries.
 
     Parameters
     ----------
-    dictionaries : Sequence[dict | None]
+    *dictionaries : Sequence[dict | None]
         Sequence of dictionaries that could be None.
 
     Yields
@@ -259,7 +259,7 @@ def write_table(
     2 4
     3 6
     """
-    units = units if units else {}
+    (units,) = none_to_dict(units)
     units.update(
         {
             key.removesuffix("_units"): val
@@ -268,7 +268,7 @@ def write_table(
         }
     )
 
-    formats = formats if formats else {}
+    (formats,) = none_to_dict(formats)
     formats.update(
         {
             key.removesuffix("_format"): val

janus_core/training/train.py

@@ -70,7 +70,7 @@ def train(
     tracker_kwargs : dict[str, Any] | None
         Keyword arguments to pass to `config_tracker`. Default is {}.
     """
-    (log_kwargs, tracker_kwargs) = none_to_dict((log_kwargs, tracker_kwargs))
+    log_kwargs, tracker_kwargs = none_to_dict(log_kwargs, tracker_kwargs)
 
     if req_file_keys is None:
         req_file_keys = ["train_file", "test_file", "valid_file", "statistics_file"]

tests/test_utils.py

@@ -148,7 +148,7 @@ def test_output_structs(
 )
 def test_none_to_dict(dicts_in):
     """Test none_to_dict removes Nones from sequence, and preserves dictionaries."""
-    dicts = list(none_to_dict(dicts_in))
+    dicts = list(none_to_dict(*dicts_in))
     for dictionary in dicts:
         assert dictionary is not None