Changelog¶
0.1.6
New features:
molpx.notebooks()
- interface changed to open the list of available notebooks
- molpx.notebook() is tagged as deprecated
molpx.visualize
:- new methods
correlations()
to visualize the feature_TIC_correlation attribute of PyEMMA TICA-objects in the widgetfeature()
accepts a PyEMMA MDFeaturizer object directly
traj()
- has new optional parameter
projection
to accept a PyEMMA TICA object to
visualize the linear correlations in the widget AND in as trajectories f(t)
FES
:- can show also 1D FESs
- accepts “weights” as optional argument for showing re-weighted FESs (as in metadynamics)
- argument “proj_labels” can be a PyEMMA TICA object to directly use the tica.describe() strings
molpx.bmutils
:- new methods:
most_corr_info()
to support the new methods inmolpx.visualize
labelize()
to deal with proj_label inputssuperpose_to_most_compact_in_list()
to superpose geoms with some intelligence in the input parsing
- New Notebooks:
- new notebooks added to the documentation
Fixes:
molpx.visualize
:
- all calls to
nglview.show_mdtraj()
has been wrapped in_initialize_nglwidget_if_safe
to avoid- erroring in tests