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src/pymatgen/analysis/magnetism
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lines changed Original file line number Diff line number Diff line change @@ -620,6 +620,7 @@ def __init__(
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),
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automatic : bool = True ,
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truncate_by_symmetry : bool = True ,
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+ max_orderings : int | None = 64 ,
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transformation_kwargs : dict | None = None ,
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) -> None :
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"""Generate different collinear magnetic orderings for a given input structure.
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automatic (bool): if True, will automatically choose sensible strategies
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truncate_by_symmetry (bool): if True, will remove very unsymmetrical
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orderings that are likely physically implausible
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+ max_orderings (int): the maximum number of structures to return
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transformation_kwargs: keyword arguments to pass to
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MagOrderingTransformation, to change automatic cell size limits, etc.
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"""
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self .truncate_by_symmetry = truncate_by_symmetry
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# other settings
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- self .num_orderings = 64
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+ self .num_orderings = max_orderings
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self .max_unique_sites = 8
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# kwargs to pass to transformation (ultimately to enumlib)
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