@@ -20,7 +20,7 @@ def search(
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gb_plane : list [str ] | None = None ,
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gb_energy : tuple [float , float ] | None = None ,
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pretty_formula : str | None = None ,
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- rotation_axis : tuple [str | float , str | float , str | float ] | None = None ,
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+ rotation_axis : tuple [int , int , int ] | tuple [ int , int , int , int ] | None = None ,
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rotation_angle : tuple [float , float ] | None = None ,
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separation_energy : tuple [float , float ] | None = None ,
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sigma : int | None = None ,
@@ -40,9 +40,9 @@ def search(
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material_ids (List[str]): List of Materials Project IDs to query with.
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pretty_formula (str): Formula of the material.
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rotation_angle (Tuple[float,float]): Minimum and maximum rotation angle in degrees to consider.
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- rotation_axis(List[str] ): The Miller index of rotation axis.
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- A three- tuple of either int or str: e.g.,
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- [1, 0, 0], [ 1, 1, 0], ["1", "1", "1"]
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+ rotation_axis (tuple of 3 int or of 4 int ): The Miller index of rotation axis.
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+ A 3- or 4- tuple of int or str: e.g.,
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+ (0, 0, 0, 1), (1, 0, 0), ( 1, 1, 0), or (1, 1, 1)
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sigma (int): Sigma value of grain boundary.
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separation_energy (Tuple[float,float]): Minimum and maximum work of separation energy in J/m³ to consider.
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sigma (int): Sigma value of the boundary.
@@ -86,9 +86,10 @@ def search(
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)
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if rotation_axis :
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- if len (rotation_axis ) != 3 :
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+ if len (rotation_axis ) not in { 3 , 4 } :
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raise ValueError (
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- '`rotation_axis` should be a three-tuple of either int or str, ex: (1,1,0), ("0","0","1")'
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+ "`rotation_axis` should be a tuple of either "
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+ "3 or 4 int values, ex: (0, 0, 0, 1) or (1, 0, 0)"
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)
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query_params .update (
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{"rotation_axis" : "," .join ([str (n ) for n in rotation_axis ])}
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