Changelog

• 1.2.3:

  • Added:

    • Analytical derivatives for MBTR, thanks to jarnlaak. Note that not all normalization options and geometry functions are supported.

    • Tutorial on how to create visualizations by employing a mapping from descriptor feature space into colors.

• 1.2.2:

  • Fixed:

    • An issue with Coulomb matrix ordering using sorted_l2 that was introduced in version 1.2.0. See issue #89.

  • Deprecated:

    • The rcut, nmax, and lmax options for SOAP, use r_cut, n_max and l_max instead.

    • The rcut and gcut options for EwaldSumMatrix, use r_cut and g_max instead.

• 1.2.0:

  • Added:

    • Valle-Oganov descriptor

    • Numerical derivatives for the Coulomb matrix

    • Tensorflow implementation of the force-field training tutorial, courtesy of xScoschx

  • Fixed:

    • Memory leak with the SOAP descriptor. See issue #69.

    • Increased the numerical precision used for ACSF. See issue #70.

• 1.1.0:

  • Added:

    • Support for lmax <= 20 for the SOAP GTO basis.

    • Support for weighting the gaussians contributing to the atomic density. For more details see the updated SOAP tutorial (and issues #20, #58).

    • attach-argument for the derivatives-function (see issue #63).

• 1.0.0:

  • Added:

    • Possibility to calculate the derivatives of the 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 periodic attribute now instructs the code to take into account the periodicity of the system as defined by the pbc-attribute the ase.Atoms. So in addition to setting periodic=True in the descriptor, also make your system periodic in the wanted directions through the 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 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 SOAP. See issue #44.

  • Fixed:

    • An issue with the layout of the 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.