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CHANGELOG.md

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Change Log

All notable changes to this project will be documented in this file.

0.5 -- 2020-03-24

Added

  • view_crossval method for visualization of its hypersurfaces.
  • view_grid_search method for visualization of its hypersurface.
  • get_subsets_farthest method for distributions samples into subsets much preferably high diversity within each of them.
  • get_grid_hyparams method for selecting hyperparameters (similar to the get_crossval_hyparams method).

Changed

  • calc_kernel_matrix_soap method verbosity to show current date/time in each iteration.
  • renamed run_find_furthest method to run_find_farthest.
  • renamed get_crossval_mean method to get_crossval_hyparams + added various criterions for selection of hyperparameters.
  • eval_crossval method: generalized for evaluations based on info- and arrays-attributes.
  • eval_grid method: generalized for evaluations based on info- and arrays-attributes.
  • run_crossval method: option to run only specific subset(s) + option for deleting redundant *.xyz-files.
  • run_sample_grid method: allows for additions evaluations of atoms on-the-fly + option for deleting redundant *.xyz-files + easy restart via checking for completed grid-points.
  • assign_force_atom_simga_proportion method: generalized for each set-id and every arrays-attribute + option for settings upper and lower boundaries.

Fixed

  • error raising due to numerical precision in calc_distance_elements method when encountering a negative value that is ought to be 0.
  • aborting when calling calc_kernel_matrix_soap with multiple core parallelization.
  • aborting when importing plotting modules (that might be) not installed on given host.

0.4 -- 2019-09-10

Changed

  • calc_kernel_matrix_soap method is now parallelized.

0.3 -- 2019-08-30

Added

  • calc_distance_matrix() and calc_distance_element() methods.

Changed

  • python2/3 related parts to have compatibility for both version.

0.2 -- 2019-08-20

Added

  • set with ID other.
  • flag job_dir for class-instance.
  • flag outfile_teach for class-instance.
  • flag binary_teach_sparse for class-instance.
  • flag binary_quip for class-instance.
  • flag append in read_atoms().
  • assign_force_atom_sigma_proportion method.
  • eval_crossval and eval_grid method for extracting a metric (e.g. RMSE) of sampled hyperparameters.
  • get_rmse method.
  • write_dataframe method to save dataframes either in plain-text or in (re-readable) HDF5-format.
  • read_dataframe method.
  • get_crossval_mean method calulates the mean of the optained hyperparameters of the individual subsets.
  • view_crossval method shows a 3D plot of the (currently only) RMSE in dependency of two hyperparameters and highlights the corresponding mean values.
  • view_correlation method creates a correlation plot including the corresponding RMSE.
  • run_local_optimization method for optimizing hyperparameters (alpha-version).
  • find_furthest method for furthest point sampling.
  • get_descriptors method that can be applied to a specific set ID.
  • calc_average_kernel method.
  • calc_kernel_matrix method.
  • get_info() method.

Changed

  • _params_type_to_dir_name method: individual key-value-pairs are separated by 3-times _, a key and its value are separated by 2-times _
  • crossvalidation method is renamed into run_crossval (establish nomenclature run_* for methods calling QUIP)
  • adjusted everything to gap_fit (formally teach_sparse)

Fixed

Removed

[0.1] -- 2019-05-31

Initial release of the alpha candidate.