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MAINT: update shuffle default in convert_chgnet_structure_data_to_nff to False
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nff/io/chgnet.py

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@@ -112,15 +112,15 @@ def convert_chgnet_structure_targets_to_nff(
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def convert_chgnet_structure_data_to_nff(
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structure_data: StructureData,
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cutoff: float = 6.0,
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shuffle: bool = True,
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shuffle: bool = False,
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) -> Dataset:
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"""
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Converts a dataset in CHGNet structure data format to a dataset in NFF format.
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Args:
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structure_data (StructureData): A CHGNet StructureData object.
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cutoff (float, optional): Distance cutoff for constructing the neighbor list. Defaults to 6.0.
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shuffle (bool, optional): Whether the dataset should be shuffled. Defaults to True.
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shuffle (bool, optional): Whether the dataset should be shuffled. Defaults to False.
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Returns:
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Dataset: An NFF Dataset.

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