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[nomenclature._sort_all_consensus_labels] API CHANGE return also sort… #52

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merged 84 commits into from
Sep 4, 2024

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@gph82 gph82 commented Aug 12, 2024

…ed indices

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codecov-commenter commented Aug 12, 2024

⚠️ Please install the 'codecov app svg image' to ensure uploads and comments are reliably processed by Codecov.

Codecov Report

Attention: Patch coverage is 93.39019% with 31 lines in your changes missing coverage. Please review.

Project coverage is 96.44%. Comparing base (739074e) to head (44c5a2d).
Report is 86 commits behind head on master.

Files with missing lines Patch % Lines
tests/test_contacts.py 80.55% 14 Missing ⚠️
mdciao/cli/cli.py 84.78% 7 Missing ⚠️
mdciao/contacts/contacts.py 85.00% 6 Missing ⚠️
mdciao/nomenclature/nomenclature.py 96.07% 2 Missing ⚠️
mdciao/plots/plots.py 96.15% 1 Missing ⚠️
mdciao/sites/siteIO.py 83.33% 1 Missing ⚠️

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Additional details and impacted files
@@            Coverage Diff             @@
##           master      #52      +/-   ##
==========================================
- Coverage   96.52%   96.44%   -0.08%     
==========================================
  Files          52       52              
  Lines       13764    14056     +292     
==========================================
+ Hits        13286    13557     +271     
- Misses        478      499      +21     
Flag Coverage Δ
unittests 96.44% <93.39%> (-0.08%) ⬇️

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gph82 added 28 commits August 12, 2024 14:31
…actor shorten_AAs -> AA_format to allow consensus labels, tests
…one), assert consensus_maps are len=top.n_residues, kwargs documented, tests
…ng DataFrame.groubpy, expose in the AP, expose in the APII
gph82 added 27 commits August 27, 2024 19:28
…is not list of trajs but joined trajs, cli.interface adapted
…d since now there can be redunandies in the definitions
…nError but simply eliminate self-contacts.

self_interface=True skips the elimination (instead of skipping the AssertionError)

This follows 0f6a848 which now makes it easy for there to be self contacts
(It was harder before to get such a case). The 02.Missing_Contacts.ipynb explains this in the self_interface section.
@gph82 gph82 force-pushed the interface_selection branch from 5644876 to 2456f44 Compare September 3, 2024 14:29
@gph82 gph82 merged commit eeeda0f into master Sep 4, 2024
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