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v2.2
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@marscher marscher released this 21 Jun 11:56
· 2935 commits to devel since this release
v2.2
db11507

New features:

  • thermo: added TRAM estimation.
  • thermo: added plotting feature for implied timescales.
  • thermo: added Jupyter notebook examples: :ref:ref-notebooks.
  • thermo: show convergence progress during estimation.

Fixes:

  • clustering: fix parallel cluster assignment with minRMSD metric.
  • base: during estimation the model was accessed in an inappropriate way,
    which led to the crash "AttributeError: object has no attribute '_model'" #764.
  • coordinates.io: fixed a bug when trying to pyemma.coordinates.load certain MD formats.
    The iterator could have returned None in some cases #790.
  • coordiantes.save_traj(s): use new backend introduced in 2.1, speed up for non random
    accessible trajectory formats like XTC. Avoids reading trajectory info for files not
    being indexed by the input mapping. Fixes #788.
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