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Added compatibility with MDAnalysis 2.4 #36
Commits on Jan 27, 2023
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Added compatibility with MDAnalysis 2.4
- Removed the `get_propka` function (next version must be 2.0.0) - PropkaTraj constructor accepts atom indices for selections - Pandas Index with a dtype of float64 instead of Float64Index, per deprecation warning from Pandas - Removed removed tests for `get_propka` and changed the baseanalysis test names to be being the standard - Expanded parameters for `test_single_frame_regression` - Removed MDAnalysis version constraint in setup.py
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Commits on Jan 31, 2023
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Removed find_packages import, added py3.8+ requirement, removed six i…
…nstall requirement
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Remove support for selection by index/list
Remove dependence on six
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test_single_frame_regression parameters changed
- instead of original 'protein' use 'default' - added 'protein' to replace 'ag' - New selections can be added move conveniently now, but the use of `PSF_FRAME_ZERO_PKA` gets in the way. Selecting a file from a dictionary based on the selection string would fix this.
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Commits on Feb 1, 2023
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Commits on Feb 2, 2023
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Simplified test_single_frame_regression
- Only test for selection methods of 'protein'
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Commits on Feb 3, 2023
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- PEP8 requirement ignored in favor of clarity - setup.py license: v2+ -> v2 or later
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