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Glycan 1 6 #714

Merged
merged 19 commits into from
Oct 13, 2023
Merged

Glycan 1 6 #714

merged 19 commits into from
Oct 13, 2023

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amjjbonvin
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You are about to submit a new Pull Request. Before continuing make sure you read the contributing guidelines and that you comply with the following criteria:

  • You have sticked to Python. Please talk to us before adding other programming languages to HADDOCK3
  • Your PR is about CNS
  • Your code is well documented: proper docstrings and explanatory comments for those tricky parts
  • You structured the code into small functions as much as possible. You can use classes if there is a (state) purpose
  • Your code follows our coding style
  • You wrote tests for the new code
  • tox tests pass. Run tox command inside the repository folder
  • -test.cfg examples execute without errors. Inside examples/ run python run_tests.py -b
  • PR does not add any dependencies, unless permission granted by the HADDOCK team
  • PR does not break licensing
  • Your PR is about writing documentation for already existing code 🔥
  • Your PR is about writing tests for already existing code :godmode:

Parameters and glycans-related updates. Brings the topo/param files in line with the 2.X version
Solves issues #673 #699 and #709

@amjjbonvin
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PS: Also minor updates to some examples

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codecov bot commented Oct 12, 2023

Codecov Report

All modified lines are covered by tests ✅

Comparison is base (51f6d42) 74.97% compared to head (49eed1e) 74.97%.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #714   +/-   ##
=======================================
  Coverage   74.97%   74.97%           
=======================================
  Files         113      113           
  Lines        8048     8048           
=======================================
  Hits         6034     6034           
  Misses       2014     2014           

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

@rvhonorato rvhonorato added the CNS Improvements in the CNS engine label Oct 12, 2023
@amjjbonvin amjjbonvin merged commit 4b38f64 into main Oct 13, 2023
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@amjjbonvin amjjbonvin deleted the glycan-1-6 branch October 13, 2023 14:40
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4 participants