Updates to compat wrapper for new api on staging

.pre-commit-config.yaml

@@ -16,7 +16,7 @@ repos:
         args: [--remove]
 
   - repo: https://github.com/PyCQA/docformatter
-    rev: v1.7.5
+    rev: 06907d0
     hooks:
       - id: docformatter
         additional_dependencies: [tomli]

pyglotaran_extras/compat/compat_result.py

@@ -6,85 +6,95 @@
 import numpy as np
 
 if TYPE_CHECKING:
+    import xarray as xr
     from glotaran.model.experiment_model import ExperimentModel
-    from glotaran.parameter.parameters import Parameters
 
 from glotaran.project.result import Result
 from glotaran.utils.ipython import MarkdownStr
 from tabulate import tabulate
 
 
 class CompatResult(Result):
-    """A compatibility class for Result.
+    """A v0.7 compatibility wrapper for a v0.8 Result.
 
     Inherits:
-    data: dict[str, xr.Dataset]
+    datasets: dict[str, OptimizationResult]
     experiments: dict[str, ExperimentModel]
-    optimization: OptimizationResult
-    parameters_intitial: Parameters
-    parameters_optimized: Parameters
+    optimization_info: OptimizationInfo
+    initial_parameters: Parameters
+    optimized_parameters: Parameters
     """
 
     @property
     def number_of_function_evaluations(self) -> int:
-        return self.optimization.number_of_function_evaluations
+        return self.optimization_info.number_of_function_evaluations
+
+    @property
+    def success(self) -> bool:
+        return self.optimization_info.success
+
+    @property
+    def termination_reason(self) -> str:
+        return self.optimization_info.termination_reason
+
+    @property
+    def glotaran_version(self) -> str:
+        return "v0.7.3"  # self.optimization_info.glotaran_version
 
     @property
     def number_of_residuals(self) -> int:
-        return self.optimization.number_of_data_points
+        return self.optimization_info.number_of_data_points
 
     @property
     def number_of_free_parameters(self) -> int:
-        return self.optimization.number_of_parameters
+        return self.optimization_info.number_of_parameters
 
     @property
     def number_of_clps(self) -> int:
-        return self.optimization.number_of_clps
+        return self.optimization_info.number_of_clps
 
     @property
     def degrees_of_freedom(self) -> int:
-        return self.optimization.degrees_of_freedom
+        return self.optimization_info.degrees_of_freedom
 
     @property
     def chi_square(self) -> float:
-        return self.optimization.chi_square
+        return self.optimization_info.chi_square
 
     @property
     def reduced_chi_square(self) -> float:
-        return self.optimization.reduced_chi_square
+        return self.optimization_info.reduced_chi_square
 
     @property
     def reduced_chi_squared(self) -> float:
-        return self.optimization.reduced_chi_square
+        return self.optimization_info.reduced_chi_square
 
     @property
     def root_mean_square_error(self) -> float:
-        return self.optimization.root_mean_square_error
+        return self.optimization_info.root_mean_square_error
 
     @property
     def additional_penalty(self) -> float | None:
-        return self.optimization.additional_penalty
-
-    @property
-    def optimized_parameters(self) -> Parameters:
-        return self.parameters_optimized
+        return self.optimization_info.additional_penalty
 
     @property
-    def initial_parameters(self) -> Parameters:
-        return self.parameters_intitial
+    def data(self) -> dict[str, xr.Dataset]:
+        return self.datasets
 
     @property
     def model(self) -> ExperimentModel:
         return self.experiments[next(iter(self.experiments.keys()))]
 
     @classmethod
     def from_result(cls, result: Result) -> CompatResult:
+        """Create a CompatResult from a Result object."""
+        # new format
         return cls(
-            data=result.data,
+            datasets=result.datasets,
             experiments=result.experiments,
-            optimization=result.optimization,
-            parameters_intitial=result.parameters_intitial,
-            parameters_optimized=result.parameters_optimized,
+            optimization_info=result.optimization_info,
+            initial_parameters=result.initial_parameters,
+            optimized_parameters=result.optimized_parameters,
         )
 
     def markdown(

pyglotaran_extras/compat/convert_result_dataset.py

@@ -15,6 +15,7 @@ def _adjust_fitted_data(ds: xr.Dataset, *, cleanup: bool = False) -> None:
         if cleanup:
             ds = ds.drop_vars("fit")
 
+
 def _adjust_concentrations(ds: xr.Dataset, *, cleanup: bool = False) -> None:
     """Adjust the concentrations to spectra names."""
     # Check for species associated concentration variables
@@ -178,8 +179,10 @@ def convert_result(result: Result, cleanup: bool = False) -> CompatResult:
     converted_result = CompatResult.from_result(result)
 
     # convert the datasets
-    for key in converted_result.data:
-        converted_result.data[key] = convert_dataset(converted_result.data[key], cleanup=cleanup)
+    for key in converted_result.datasets:
+        converted_result.datasets[key] = convert_dataset(
+            converted_result.datasets[key], cleanup=cleanup
+        )
 
     # convert the parameters
     return converted_result