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This repository has been archived by the owner on Sep 11, 2023. It is now read-only.

Releases: markovmodel/PyEMMA

v2.2

21 Jun 11:56
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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.

v2.1.1

18 Apr 18:19
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Fixes

  • some issues in parallel environments (eg. shared file systems on clusters)
    in conjunction with enabled trajectory cache [default]).
  • File-logging disabled by default
  • No files are written to your home directory until you request it (eg. by setting the
    config directory [pyemma.config.cfg_dir = "path" or invoke pyemma.config.save(filename)]

Improvements

  • Parallel assignment of cluster centers via threads.

v2.1

18 Apr 18:16
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[setup] enforce higher joblib version. Fixes a bug with multiple jobs.

Fix type check in thermo.util.umbrella check

24 Feb 13:27
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Merge pull request #706 from Upabjojr/long_python3

fix type check in thermo.util._ensure_umbrella_center

latest fixes

24 Feb 10:53
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latest fixes Pre-release
Pre-release
  • fix database corruption on OSX, safari in notebook sessions during kernel restart
  • added FAQ about bitness on Windows
  • fixed callbacks in progress reporter
  • fixed some minor bugs

v2.1rc1

19 Feb 18:17
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v2.1rc1 Pre-release
Pre-release

First release candidate of 2.1 containing major new features like:

  • multi-ensemble Markov models
  • improved HMM code
  • Re-designed coordinates package