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Releases: markovmodel/PyEMMA
Releases Β· markovmodel/PyEMMA
v2.2
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
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
Fix type check in thermo.util.umbrella check
Merge pull request #706 from Upabjojr/long_python3 fix type check in thermo.util._ensure_umbrella_center
latest fixes
- 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