.. _nnp-select: nnp-select ========== The ``nnp-select`` tool extracts a small subset from a larger training data set, e.g. for testing purposes. The initial set ``input.data`` is expected to be located in the current working directory. Two different modes of operation are supported: selecting structures #. randomly with given seed, or #. at regular intervals. Usage: ------ .. code-block:: none nnp-select > ... Choose selection mode (random/interval). Arguments for mode "random": ... Ratio of selected structures (1.0 equals 100 %). ... Seed for random number generator (integer). Arguments for mode "interval": ... Select structures in this interval (integer). Execute in directory with these NNP files present: - input.data (structure file) Sample screen output: --------------------- .. code-block:: none *** NNP-SELECT **************************************************************** Selecting every 3 structure. ******************************************************************************* Structure 1 selected. Structure 4 selected. Structure 7 selected. Structure 10 selected. Structure 13 selected. Structure 16 selected. ******************************************************************************* Total structures : 16 Selected structures : 6 Selected structures percentage: 37.500 % ******************************************************************************* File output: ------------ * ``output.data``\ : The requested subset of training structures. * ``reject.data``\ : The rejected configurations, i.e. all data minus ``output.data``. * ``nnp-select.log`` : Log file (copy of screen output). Examples: --------- * Select randomly 10% of the original set with random seed 123: .. code-block:: none nnp-select random 0.1 123 * Select every 20th structure from original set (starting with structure 1): .. code-block:: none nnp-select interval 20