Changelog ========= - 2.1.0: - Added: - New :code:`compression` option for :code:`SOAP` courtesy of `jlparkI `_. - Removed: - The :code:`crossover` parameter from :code:`SOAP`, now available under the :code:`compression` parameter. - 2.0.1: - Added: - Wheel distributions for Linux, MacOS and Windows. - Fixed: - Issue with exception not being raised when analytical derivatives were requested for SOAP with weighting turned on. See issue `#89 `_. - 2.0.0: - Added: - Added numerical derivatives for :code:`SineMatrix`, :code:`EwaldSumMatrix`, :code:`ACSF`, :code:`MBTR`, :code:`LMBTR` and :code:`ValleOganov`. - :code:`attach=True` is now supported when getting analytical :code:`SOAP` derivatives. - :code:`periodic=True` is now supported when getting numerical :code:`SOAP` derivatives. - Added analytical derivatives for :code:`MBTR` when using the :code:`smooth_cutoff` weighting and/or :code:`valle_oganov` normalization. - Added new tutorial on using descriptors for :doc:`visualization ` - Fixed: - Fixed issue in all atoms not being taken into account when using the :code:`smooth_cutoff` weighting of :code:`MBTR`. - Changed: - Renamed the :code:`positions` argument of local descriptors to :code:`centers`. - The :code:`MBTR`, :code:`LMBTR` and :code:`ValleOganov` interfaces has been simplified so that only one term can be calculated at once. - Removed: - "unflattened" outputs from :code:`MBTR`, :code:`LMBTR`, :code:`CoulombMatrix`, :code:`EwaldSumMatrix` and :code:`SineMatrix`. - The :code:`rcut`, :code:`nmax`, and :code:`lmax` options for :code:`SOAP`, use :code:`r_cut`, :code:`n_max` and :code:`l_max` instead. - The :code:`rcut` and :code:`gcut` options for :code:`EwaldSumMatrix`, use :code:`r_cut` and :code:`g_max` instead. - 1.2.3: - Added: - Analytical derivatives for :code:`MBTR`, thanks to `jarnlaak `_. Note that not all normalization options and geometry functions are supported. - :doc:`Tutorial ` on how to create visualizations by employing a mapping from descriptor feature space into colors. - 1.2.2: - Fixed: - An issue with :code:`CoulombMatrix` ordering using :code:`sorted_l2` that was introduced in version 1.2.0. See issue `#89 `_. - Deprecated: - The :code:`rcut`, :code:`nmax`, and :code:`lmax` options for :code:`SOAP`, use :code:`r_cut`, :code:`n_max` and :code:`l_max` instead. - The :code:`rcut` and :code:`gcut` options for :code:`EwaldSumMatrix`, use :code:`r_cut` and :code:`g_max` instead. - 1.2.0: - Added: - :doc:`Valle-Oganov descriptor ` - Numerical derivatives for :code:`CoulombMatrix` - Tensorflow implementation of :doc:`the force-field training tutorial `, courtesy of `xScoschx `_ - Fixed: - Memory leak with the :code:`SOAP` descriptor. See issue `#69 `_. - Increased the numerical precision used for ACSF. See issue `#70 `_. - 1.1.0: - Added: - Support for l_max <= 20 for the :code:`SOAP` GTO basis. - Support for weighting the gaussians contributing to the atomic density. For more details see :doc:`the updated SOAP tutorial ` (and issues `#20 `_, `#58 `_). - :code:`attach`-argument for the :code:`derivatives`-function (see issue `#63 `_). - 1.0.0: - Added: - Possibility to calculate the derivatives of the :code:`SOAP` descriptor with respect to atom positions. For now, only non-periodic structures are supported. Supports numerical derivatives for any SOAP configuration, and analytical derivatives when using the GTO radial basis. - Changed: - The :code:`periodic` attribute now instructs the code to take into account the periodicity of the system as defined by the :code:`pbc`-attribute the :code:`ase.Atoms`. So in addition to setting :code:`periodic=True` in the descriptor, also make your system periodic in the wanted directions through the :code:`pbc` attribute. - The sparse output now uses the sparse matrices from the `sparse library `_-library. This change is motivated by the need for n-dimensional sparse arrays in various places. See more at the :doc:`documentation page for sparse output. ` - The output shapes have been made more consistent across different descriptors: global descriptors now produce 1D flattened output and local descriptors produce 2D flattened output for a single system. Whenever multiple systems are given, an additional dimension is added that runs across the different systems: for systems with the same number of atoms the output becomes a five-dimensional array, otherwise the output becomes a list of four-dimensional arrays. - 0.4.0: - Added: - Support for different averaging modes in :code:`SOAP`. See issue `#44 `_. - Fixed: - An issue with the layout of the :code:`SOAP` descriptor. The output size was incorrectly missing elements. See issue `#48 `_. - Changed: - Migrated completely from Cython to pybind11. - 0.3.5: - Added: - Support for Python 3.8. See issue `#40 `_. - 0.3.2: - Changed: - Improved performance for SOAP in combination with very large systems. See issue `#31 `_. - 0.2.8: - Removed: - Support for Python 2.