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@marscher marscher released this 13 Feb 18:55
· 200 commits to devel since this release

For now all future versions will only support Python 3. #1395

New features:

  • msm: for Bayesian MSMs we show an optional progress bar for the counting computation. #1344
  • msm: ImpliedTimescales allow to only store timescales and its samples for the purpose of saving memory. #1377
  • double_well_discrete: allows the setting of a random seed #1388

Fixes:

  • msm: fix connected sets for Bayesian MSMs in case the mincount connectivity (ergodic cutoff) parameter truncated the count matrix. #1343
  • plots: fix vmin, vmax keyword arguments for plot_contour(). #1376
  • coordinates: forcefully enable checking of coordinates data streaming for invalid (not initialized) data. #1384
  • coordinates: for sake of faster strided MD data reading, we now require a version of MDTraj >= 1.9.2 #1391
  • coordinates: VAMP: changed default projection vector from right to left, since only the left singular functions induce a kinetic map wrt. the conventional forward propagator, while the right singular functions induce
    a kinetic map wrt. the backward propagator. #1394
  • coordinates: VAMP: fixed variance cutoff to really include as many dimensions to meet subspace variance criterion. #1397

Contributors: