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Simplify and clean up LobsterNeighbors#4482

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shyuep merged 17 commits intomaterialsproject:masterfrom
naik-aakash:update_lobsterenv
Feb 20, 2026
Merged

Simplify and clean up LobsterNeighbors#4482
shyuep merged 17 commits intomaterialsproject:masterfrom
naik-aakash:update_lobsterenv

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@naik-aakash
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@naik-aakash naik-aakash commented Aug 16, 2025

The LobsterNeighbors init method is currently messy, with file paths and objects; either of them can be used for initialization. This PR aims to fix this by adding the factory method from_files and rewriting the __init__ method.

PR will cause a breaking change in the API. The existing init method will be deprecated in January 2026.

Changes

  1. Added a new init method that will be replaced on 31-03-2026
  2. Added from_files class method to initialize Lobsterneighbours object
  3. Added tests to ensure new init method behaves similar to exisiting implementation
  4. Improved error handling for cases where more than 13 neighbors are detected and added tests associated for such cases

@naik-aakash naik-aakash marked this pull request as draft August 16, 2025 14:11
@naik-aakash naik-aakash changed the title [WIP] Simplify and clean up LobsterNeighbors Simplify and clean up LobsterNeighbors Feb 3, 2026
@naik-aakash naik-aakash marked this pull request as ready for review February 3, 2026 14:56
@naik-aakash
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Hi @shyuep , this PR is ready to be merged if there are no comments.

@shyuep shyuep merged commit edbaa30 into materialsproject:master Feb 20, 2026
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shyuep commented Feb 20, 2026

Thanks.

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2 participants