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Bump to 0.4.0.dev0
fixed pandas future warn about as_matrix
Warn when there is less than 1 pixel per contact
Fix docs
Fix dask+atom_slice
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We've been way overdue for a release; features like the contact concurrences that are shown in the docs aren't available through pip/conda-installed versions! I'm holding off on merging this until @sroet has a chance to tell me whether #50 actually was an API break or not (if so, we need to include that in the release notes). Merging should auto-update pypi, and then I can use that to update conda-forge. |
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LGTM, feel free to merge after altering/removing the API break ;) |
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The two main enhancements in
contact_map0.4.0 are:"Atom slicing": By only processing the atoms that are used, the contact map calculation is now much faster in most common cases (e.g., allowing you to ignore all waters for a protein contact map).
Contact concurrences: This is a new way of visualizing contacts during a trajectory, which assists in identifying specific sets of contacts that occur simultaneously. That can be useful for identifying stable states in molecular systems.
New features
Bugs fixed
Miscellaneous improvements