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refactor: revert a change
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melo-gonzo committed Sep 30, 2024
1 parent b87598c commit 6463aa2
Showing 1 changed file with 1 addition and 10 deletions.
11 changes: 1 addition & 10 deletions matsciml/interfaces/ase/base.py
Original file line number Diff line number Diff line change
Expand Up @@ -97,7 +97,6 @@ def __init__(
directory=".",
conversion_factor: float | dict[str, float] = 1.0,
multitask_strategy: str | Callable | mt.AbstractStrategy = "AverageTasks",
data_type: torch.dtype | None = None,
output_map: dict[str, str] | None = None,
matsciml_model: bool = True,
**kwargs,
Expand Down Expand Up @@ -150,10 +149,6 @@ def __init__(
to ``ase``. If a single ``float`` is passed, we assume that
the conversion is applied to the energy output. Each factor
is multiplied with the result.
data_type : torch.dtype | None, default None
if specified, will convert data to this type instead
of looking at ``self.task_module.dtype`` which may not be
available in the case of 3rd party models.
output_map : dict[str, str] | None, default None
specifies how model outputs should be mapped to Calculator expected
results. for example {"ase_expected": "model_output"} -> {"forces": "force"}
Expand Down Expand Up @@ -198,7 +193,6 @@ def __init__(
)
multitask_strategy = cls_name()
self.multitask_strategy = multitask_strategy
self.data_type = data_type
self.matsciml_model = matsciml_model
self.output_map = dict(
zip(self.implemented_properties, self.implemented_properties)
Expand Down Expand Up @@ -229,10 +223,7 @@ def conversion_factor(self, factor: float | dict[str, float]) -> None:

@property
def dtype(self) -> torch.dtype | str:
if self.data_type:
dtype = self.data_type
else:
dtype = self.task_module.dtype
dtype = self.task_module.dtype
return dtype

def _format_atoms(self, atoms: Atoms) -> DataDict:
Expand Down

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