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Batched calculator over structures #179

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frostedoyster opened this issue Feb 24, 2025 · 1 comment
Open

Batched calculator over structures #179

frostedoyster opened this issue Feb 24, 2025 · 1 comment
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enhancement New feature or request wontfix This will not be worked on

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@frostedoyster
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Especially during training (but also sometimes at evaluation time), it is useful to calculate properties for batches of structures

@E-Rum
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E-Rum commented Feb 24, 2025

There is no way to properly batch the current implementation. Since the best we can do is loop over systems, we decided not to include this inside the machinery, as one can always loop externally in their own code.

@PicoCentauri PicoCentauri added enhancement New feature or request wontfix This will not be worked on labels Feb 24, 2025
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Labels
enhancement New feature or request wontfix This will not be worked on
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