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NEWS.md

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  • ajc.py: New augmented jump chain module
    • Sparse implementation for the computation of the transition kernel, koopman operators and space-time-committors
  • schur.py
    • allow sensivity and iteration adjustment for the KrylovSchur solver
    • change tolerance to absolute value
  • pcca.py
    • fix memory allocation for sparse systems

0.2.1

New Features

  • voronoi.py
    • Precluster a trajectory into voronoi cells and compute the transfer matrix. Uses either predefined centers or computes them via k-means or picking_algorithm
    • Alternatively use a uniform grid and sparsify by omitting unused cells
  • diffusionmaps.py Compute the diffusion maps of a given set of points Features bandwidth estimation and custom metrics as well as using only the n-nearest-neighbours.

Improvements / Bug fixes

  • galerkin.find_bandwith: Fix calculation
  • picking_algorithm: Enable use of custom metrics.