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v0.4

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@whitead whitead released this 20 Sep 23:33
· 217 commits to master since this release
90273a3

New Features

  • Added experiment directed simulation biasing to htf.

Enhancements

  • Added box dimension to computation graph (graph.box and graph.box_size)
  • Can now wrap position derived distances with graph.wrap_vector
  • Made it possible to specify period for out_nodes

Bug Fixes

  • Fixed dangling list element in rev_mol_indices