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Add a built-in neighbor list "filter" for tuning functions #151

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GardevoirX opened this issue Jan 22, 2025 · 0 comments
Open

Add a built-in neighbor list "filter" for tuning functions #151

GardevoirX opened this issue Jan 22, 2025 · 0 comments
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good first issue Good for newcomers

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@GardevoirX
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Suggested by @ceriottm, in cases where users want to optimize the cutoff, it would be nice to have a built-in "filter", so the user can do the NL calculation with a large cutoff for only once, and then reuse the result during the optimization. Along with this update, new tests shall be designed and added.

For reference:

def filter_neighbors(cutoff, neighbor_indices, neighbor_distances):
assert cutoff <= max_cutoff
filter_idx = torch.where(neighbor_distances <= cutoff)
return neighbor_indices[filter_idx], neighbor_distances[filter_idx]

@GardevoirX GardevoirX added the good first issue Good for newcomers label Jan 22, 2025
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