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_infoto 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_CVstoSingleTrajandTrajEnsembleto easily delete attached CVs.