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
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.Poolwith structures submitted to AtomsData one by one (lists of length 1). This seems to generate the FP files but after that, errors out withI am sorry for the unorganized report, but this is my first time. I will be glad to submit additional information as needed.