There is a newer version of the record available.

Published February 25, 2018 | Version v0.9.4
Software Open

openpathsampling/openpathsampling: OpenPathSampling 0.9.4

  • 1. Memorial Sloan Kettering Cancer Center

Description

OpenPathSampling 0.9.4 includes a few new features, several important bug fixes, and a lot of minor improvements. A few highlights include:

  • New ability to include velocities when creating an OPS trajectory from and MDTraj trajectory
  • New default colors in visualizations (better visibility for the most common type of color blindness)
  • Significant updates to the documentation
  • Major improvements in Python 3 support
  • Critical bug fix in the direct MD flux calculation
  • Critical bug fix in two-way shooting

Details on all improvements below.

New features
  • Add velocities as input to trajectory_from_mdtraj (#750)
  • Tools for converting flux to pandas structures (#735)
Bugs fixed
  • Allow unicode for string options in engine option check (#757)
  • Fix bug in BackwardFirstTwoWayShooting (#752)
  • Fix problem with HistogramPlotter2D limits (#732)
  • Fix bug in snapshot.md box_vectors (#731)
  • Fix bug in DirectSimulation flux (#726)
Miscellaneous improvements
  • Default path tree colors are better for color-blind (#733)
  • Improvements to documentation (#751, #748, #744, #737, #729, #723)
  • Improved Python 3 compatibility (#743, #741, #739, #738)
  • Improvements to examples (#746, #743, #719 [by @bolhuis])
  • Behind-the-scenes upates to CI, testing, and deployment (#758, #749, #747, #745, #742)
  • Dev install for simple developer installs (#728)
  • Code readability updates (#724)

Files

openpathsampling/openpathsampling-v0.9.4.zip

Files (11.5 MB)

Name Size Download all
md5:f0634ceeaeb7fb4e5bbde3a36baed218
11.5 MB Preview Download

Additional details