This repository has been archived by the owner on Sep 11, 2023. It is now read-only.
Service release
New features:
- coordinates: SQLite backend for trajectory info data. This enables fast access to this data
on parallel filesystems where multiple processes are writing to the database. This greatly
speeds ups reader construction and enables fast random access for formats which usually do not
support it. #798 - plots: new optional parameter arrow_label_size for network plotting functions to use a custom
font size for the arrow labels; the default state and arrow label sizes are now determined by the
matplotlib default. #858 - coordinates: save_trajs takes optional parameter "image_molecules" to correct for broken
molecules across periodic boundary conditions. #841
Fixes:
- coordinates: set chunksize correctly. #846
- coordinates: For angle features it was possible to use both cossin=True and deg=True, which
makes not sense. #857 - coordinates: fixed a memory error in kmeans clustering which affected large data sets (>=64GB). #839
- base: fixed a bug in ProgressReporter (_progress_force_finish in stack trace). #869
- docs: fixed a lot of docstrings for inherited classes both in coordinates and msm package.