matscipy.calculators.committee.utils

Functions

subsample(samples, output_files, ...[, ...])

Draw sub-samples (without replacement) from given configurations and write to files.

matscipy.calculators.committee.utils.subsample(samples, output_files, num_subsets, num_subset_samples, keep_isolated_atoms=True): Draw sub-samples (without replacement) from given configurations and write to files.