****** * Fixed a bug ``qd_opt_ff()`` where the wrong dictionary key was validated. * Multiple updates to the CP2K MD template. * Employ a more duck-typing based approach during the ``schema`` validation. * Fixed a bug in the ``jobs`` module where incorrect ``Results()`` instances were returned. * Multiple documentation updates.
0.7.11
****** * Updated the ``CAT.attachment.qd_opt_ff`` module in preparation for https://github.com/nlesc-nano/nano-CAT/pull/26.
0.7.10
****** * The function for applying distance weights during the subset-generation process is now configurable. * The default distance weighting function has been changed to ``weight = "np.exp(-x)"``. The old p-norm with ``p=-2`` is still accessible via: ``weight = "x**-2"``
0.7.9
***** * Added the option to interpolate between ``"uniform"`` / ``"cluster"`` and ``"random"``. * The order of the ``p``-norm is now configurable. * The variable representing the anchor-atom subset size has been changed from ``p`` to ``f``. ``p`` is now reserved for the order of the ``p-norm``. * https://github.com/nlesc-nano/CAT/pull/70: Fixed an issue with the ``_parse_cluster_size()`` index offset.
0.7.8
***** * It is now possible to create ``"uniform"`` distributions of clusters, the size of each cluster being user-specified.
0.7.7
***** * The ``"uniform"`` and ``"cluster"`` distributions are now weighted by the distance rather than using a, less robust, distance truncation.