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correct name mapping to BrunnerNNReciprocal#491

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tschaume merged 1 commit intomaterialsproject:mainfrom
minhsueh:bonding_modification
Oct 28, 2025
Merged

correct name mapping to BrunnerNNReciprocal#491
tschaume merged 1 commit intomaterialsproject:mainfrom
minhsueh:bonding_modification

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@minhsueh minhsueh commented Oct 25, 2025

Fixed an error that occurred when selecting Brunner’s Reciprocal Algorithm under Change bonding algorithm.

Error (local)

  File "/usr/local/lib/python3.11/site-packages/crystal_toolkit/components/structure.py", line 972, in _preprocess_input_to_graph
    raise ValueError(
ValueError: Bonding strategy not supported. Please supply a name of a NearNeighbor subclass, choose from: VoronoiNN, JmolNN, MinimumDistanceNN, OpenBabelNN, CovalentBondNN, MinimumOKeeffeNN, MinimumVIRENN, BrunnerNNReciprocal, BrunnerNNRelative, BrunnerNNReal, EconNN, CrystalNN, CutOffDictNN, Critic2NN

Root cause:
Incorrect name mapping for the bonding strategy.

Fix:

- "Brunner's Reciprocal Algorithm": "BrunnerNN_Reciprocal",
+ "Brunner's Reciprocal Algorithm": "BrunnerNNReciprocal",

Open question:
The error message appears locally but not in production. The underlying cause of the missing production error message still needs investigation.

@minhsueh minhsueh requested a review from tschaume October 25, 2025 00:33
@tschaume tschaume merged commit ff3214a into materialsproject:main Oct 28, 2025
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2 participants