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v2.2.8

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@lvduyfhu lvduyfhu released this 07 Nov 12:36

This release include following features:

  • additional control over the solver for pertubation trajectories
  • possibility for qff-input-ei to read charges from denspart generated numpy zipped results file (.npz)

as well as following bugfixes:

  • bug in valence.py for dihedrals in high symmetry case (i.e. 180°)
  • typo in perturbation.generate
  • missing numpy import in scripts.py