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Release 0.4.0#55

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dwhswenson merged 106 commits intostablefrom
release-0.4.0
Jun 4, 2019
Merged

Release 0.4.0#55
dwhswenson merged 106 commits intostablefrom
release-0.4.0

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@dwhswenson
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@dwhswenson dwhswenson commented Jun 3, 2019

The two main enhancements in contact_map 0.4.0 are:

  1. "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).

  2. 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

dwhswenson and others added 30 commits March 2, 2017 17:38
fixed pandas future warn about as_matrix
@dwhswenson
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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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sroet commented Jun 3, 2019

LGTM, feel free to merge after altering/removing the API break ;)

@dwhswenson dwhswenson merged commit 4395397 into stable Jun 4, 2019
@dwhswenson dwhswenson deleted the release-0.4.0 branch June 4, 2019 09:26
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