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@github-actions github-actions released this 22 Oct 02:55

ComplexMixtures v2.8.2

Diff since v2.8.1

  • Fix bug in the computation of contributions of subgroups of solute groups that are discontinous molecules in the structure file.
  • Computing contributions is much faster.
  • Remove the experimental _unsafe_types_from_indices option from contributions, which is not necessary anymore.

Merged pull requests:

  • run GC after reading frames and show progress (#42) (@lmiq)
  • fix contributions of non-sequential solutes, and improve performance of contributions function (#43) (@lmiq)