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Possible parallelization of get_descriptors() feature #385
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zarkoivkovicc
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You can do that by adapting the eval config scripts to also write the descriptors. |
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I would like to get descriptors for a list of molecules, and right now I have to call
calculator.get_descriptors(config)for each molecule separately. It would be nice if we could putlist[configs]and get a list of descriptors, in a way that each molecule is done in parallel (or in a relatively small amount of batches).All reactions