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3.0.1

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@kevinsawade kevinsawade released this 24 Jul 15:54
· 13 commits to main since this release

Version 3.0.1 (2023-07-27)

Fixes

  • Fixed error in encodermap_tf1/moldata.py, where sidechain dihedrals are not
    correctly indexed. Now using MDTraj's chi1, ch2, ... indexers (#25)
  • In plot/utils.py fixed _unpack_cluster_info to allow pandas versions < 2.0 and >= 2.0.
  • Fixed github workflow to accomodate newer versions of html-testRunner (see: https://stackoverflow.com/questions/71858651/attributeerror-htmltestresult-object-has-no-attribute-count-relevant-tb-lev)
  • Fixed the optional imports for dask.
  • Fixed the loss function for the ADCEncoderMap cartesian dist sig cost.
  • Fixed the unittest for optional imports in tests/test_optional_imports_before_installing_reqs.py.
  • Fixed the unittests in tests/test_moldata.py (#25).
  • Fixed the unittests in tests/test_losses.py
  • Fixed the .gitignore and excluded test files.

#25 # Additions

  • Added del_CVs to SingleTraj and TrajEnsemble to easily delete attached CVs.