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cisert avatar cisert commented on June 19, 2024

That only happens when you pass a generator object. Behavior is fine when passing a list of molecules.

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cisert avatar cisert commented on June 19, 2024

Aaaand it might be nicer still if instead of having tqdm run over the batches (e.g., 1/4 if batch_size=25 and num_mols=100), tqdm runs over the mols → less confusing for the user if the total number of molecules matches with what they expect.

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josejimenezluna avatar josejimenezluna commented on June 19, 2024

Fixed with 476f7d6

from delfta.

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