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)
- 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)
- 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 |
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md5:f0634ceeaeb7fb4e5bbde3a36baed218
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Additional details
Related works
- Is supplement to
- https://github.com/openpathsampling/openpathsampling/tree/v0.9.4 (URL)