PENSA 0.6.0

• Upgrade to MDanalysis 2.8 and Python 3.10
• extract_coordinates now accepts a single string as trajectory input

PENSA 0.5.0

Updates for revised manuscript submission

• Cleaned up API documentation
• Added explanations and examples to tutorial

PENSA 0.4.0

• Rewrite H-bond feature functions to use MDAnalysis (angle + distance criterion)
• Retain the old functions (only a distance criterion) for quick screening

PENSA 0.3.0

• Major clean-up of the library structure
• Functions not imported by main module anymore, need to import respective submodule.
• Adapted tutorial to new functions
• Hydrogen bonds as features
• Removed dependence on mdtraj, replaced PyEMMA features with MDAnalysis and its other functionality with deeptime.

PENSA 0.2.8

• uncertainty estimate via blocking
• option to add chain ID to distances

PENSA 0.2.7

General CSV read/write function for features.

PENSA 0.2.6

• feature subset selection
• reader for CSV files with DrorMD features
• Bar plots for eigenvalues and PCA correlations

PENSA 0.2.5

Major additions:

• Metrics that summarize the similarity of two ensembles in one number: pensa.comparison.metrics
• A general sorting function: pensa.preprocessing.coordinates.sort_coordinates()

PENSA 0.2.4

Two bugfixes:

• final frame selected in MDA distance reader
• close figure of discrete states after it is saved

PENSA 0.2.3

New:

• Function to align trajectories at a selection
• Contribution guidelines

Future releases are to be developed in the "develop" branch.