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Improve grain boundary docstr + check on query fields #992

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Merged
tschaume merged 3 commits into from
Jul 30, 2025
Merged

Improve grain boundary docstr + check on query fields #992

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caca6d8
improve docstr for grain boundary and add check on rotation axis
esoteric-ephemera Jul 9, 2025
62623d5
fix docstr / type hinting
esoteric-ephemera Jul 9, 2025
373ae3a
Merge branch 'main' into gbd
tschaume Jul 30, 2025
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13 changes: 10 additions & 3 deletions mp_api/client/routes/materials/grain_boundaries.py
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Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,7 @@ def search(
gb_plane: list[str] | None = None,
gb_energy: tuple[float, float] | None = None,
pretty_formula: str | None = None,
rotation_axis: list[str] | None = None,
rotation_axis: tuple[int, int, int] | tuple[int, int, int, int] | None = None,
rotation_angle: tuple[float, float] | None = None,
separation_energy: tuple[float, float] | None = None,
sigma: int | None = None,
Expand All @@ -40,8 +40,10 @@ def search(
material_ids (List[str]): List of Materials Project IDs to query with.
pretty_formula (str): Formula of the material.
rotation_angle (Tuple[float,float]): Minimum and maximum rotation angle in degrees to consider.
rotation_axis(List[str]): The Miller index of rotation axis. e.g., [1, 0, 0], [1, 1, 0], and [1, 1, 1]
sigma (int): Sigma value of grain boundary.
rotation_axis (tuple of 3 int or of 4 int): The Miller index of rotation axis.
A 3- or 4-tuple of int or str: e.g.,
(0, 0, 0, 1), (1, 0, 0), (1, 1, 0), or (1, 1, 1)
sigma (int): Sigma value of grain boundary.
separation_energy (Tuple[float,float]): Minimum and maximum work of separation energy in J/m³ to consider.
sigma (int): Sigma value of the boundary.
type (GBTypeEnum): Grain boundary type.
Expand Down Expand Up @@ -84,6 +86,11 @@ def search(
)

if rotation_axis:
if len(rotation_axis) not in {3, 4}:
raise ValueError(
"`rotation_axis` should be a tuple of either "
"3 or 4 int values, ex: (0, 0, 0, 1) or (1, 0, 0)"
)
query_params.update(
{"rotation_axis": ",".join([str(n) for n in rotation_axis])}
)
Expand Down
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