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Address warning about neighbour list limit #68

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jan-janssen opened this issue Sep 8, 2023 · 0 comments
Open

Address warning about neighbour list limit #68

jan-janssen opened this issue Sep 8, 2023 · 0 comments
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@samwaseda

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@jan-janssen
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Currently in the tests we get the following warning:

/home/runner/work/structuretoolkit/structuretoolkit/structuretoolkit/analyse/neighbors.py:270: UserWarning: Number of neighbors found within the cutoff_radius is equal to (estimated) num_neighbors. Increase num_neighbors (or set it to None) or width_buffer to find all neighbors within cutoff_radius.

It is not yet clear to me which tests cause these warnings, but we should take a look to see if we can fix them.
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@jan-janssen @samwaseda