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Parallelization in fingerprint generation does not seam to work #105

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vasalx opened this issue Aug 25, 2022 · 0 comments
Open

Parallelization in fingerprint generation does not seam to work #105

vasalx opened this issue Aug 25, 2022 · 0 comments

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@vasalx
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vasalx commented Aug 25, 2022

When running the calculation as in examples, fingerprints are generated sequentially on a single processing core. Attempts to preprocess with AtomsData(..., cores=n) do not change the situation. The only option found until now is to use multiprocessing.Pool with structures submitted to AtomsData one by one (lists of length 1). This seems to generate the FP files but after that, errors out with

MaybeEncodingError: Error sending result: '[<amptorch.dataset.AtomsDataset object at 0x7f63509476a0>]'. Reason: 'TypeError("can't pickle _cffi_backend.__CDataOwn objects",)'

I am sorry for the unorganized report, but this is my first time. I will be glad to submit additional information as needed.

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