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@whitead whitead released this 01 Mar 21:35
· 31 commits to master since this release
v2.2.0
2f79305
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Learn about vigilant mode.

Breaking Changes

  • Removed sample_weight. Was not used by anyone and is an edge case.

New Features

  • Can read molecules from GROAMCS topology
  • Can compute one-hot encoding for different bead type interactions in CG systems
  • Can generate mapped exclusion lists in CG systems

Enhancements

  • Added jupyter notebook testing to continuous integration
  • iter_from_trajectory can run in a user-defined time range
  • Revised to work for TF 2.4
  • Can add exclusion lists when computing nlists using htf
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