In the same way that the fingerprint can be determined automatically using molSim, add a feature which would allow the user to specify n_workers = auto. This would then evaluate the number of molecules and the number of possible processes to be made and then allocate multiple processes only if it would actually result in a performance boost (i.e. the overhead associated with multiprocessing would be minimized).
In the same way that the fingerprint can be determined automatically using molSim, add a feature which would allow the user to specify
n_workers = auto. This would then evaluate the number of molecules and the number of possible processes to be made and then allocate multiple processes only if it would actually result in a performance boost (i.e. the overhead associated with multiprocessing would be minimized).