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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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12 changes: 9 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[str | float, str | float, str | float] | None = None,
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@tsmathis tsmathis Jul 9, 2025 •
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Does this really work as a union?

and also why is the union str | float? The data types in the db are all int:

db.grain_boundaries.aggregate([
  {
    $project: {
      _id: 0,
      init_axis: "$initial_structure.rotation_axis",
      final_axis: "$final_structure.rotation_axis",
    },
  },
  {
    $facet: {
      init_axis: [
        { $unwind: "$init_axis" },
        { $group: { _id: { $type: "$init_axis" }, count: { $sum: 1 } } },
      ],
      final_axis: [
        { $unwind: "$final_axis" },
        { $group: { _id: { $type: "$final_axis" }, count: { $sum: 1 } } },
      ],
    },
  },
]);

-----
[
  {
    init_axis: [ { _id: 'int', count: 1008 } ],
    final_axis: [ { _id: 'int', count: 1009 } ]
  }
]

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@tsmathis tsmathis Jul 9, 2025

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obviously if this all "just works" since later on everything is cast to str and joined as a comma separated string then it's fine

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@esoteric-ephemera esoteric-ephemera Jul 9, 2025

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The str is a holdover from before, the float is wrong, I'll change that to int. To make the API request, it just needs to format into a str like you said, so it's OK

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(List[str]): The Miller index of rotation axis.
A three-tuple of either int or str: e.g.,
[1, 0, 0], [1, 1, 0], ["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 +86,10 @@ def search(
)

if rotation_axis:
if len(rotation_axis) != 3:
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@tsmathis tsmathis Jul 9, 2025

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there are also instances of rotation_axis = [ 0, 0, 0, 1 ]

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@esoteric-ephemera esoteric-ephemera Jul 9, 2025

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You're right - changed this overall just to use tuple[ int * 3] or tuple[int * 4] as the type hint and for the value check

raise ValueError(
'`rotation_axis` should be a three-tuple of either int or str, ex: (1,1,0), ("0","0","1")'
)
query_params.update(
{"rotation_axis": ",".join([str(n) for n in rotation_axis])}
)
Expand Down
4 changes: 2 additions & 2 deletions mp_api/client/routes/materials/phonon.py
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@@ -1,11 +1,11 @@
from __future__ import annotations

import json
import numpy as np
from collections import defaultdict

import numpy as np
from emmet.core.phonon import PhononBS, PhononBSDOSDoc, PhononDOS
from monty.json import MontyDecoder
from emmet.core.phonon import PhononBSDOSDoc, PhononBS, PhononDOS

from mp_api.client.core import BaseRester, MPRestError
from mp_api.client.core.utils import validate_ids
Expand Down
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