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@joaomcteixeira joaomcteixeira commented Jul 29, 2022

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

  • You have stick to Python. Talk with 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's a (state) purpose
  • 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 install 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:

  • Update the --restart option to cope with subfolders in steps.
  • Thanks to @mgiulini for spotting this need for the new coming modules with subfolders.

@joaomcteixeira joaomcteixeira requested a review from mgiulini July 29, 2022 11:19
@joaomcteixeira joaomcteixeira self-assigned this Jul 29, 2022
@joaomcteixeira joaomcteixeira added the workflow All the general parts of HADDOCK3 not related to any module in particular label Jul 29, 2022
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codecov-commenter commented Jul 29, 2022

Codecov Report

Merging #522 (e7e7473) into main (164c4f3) will increase coverage by 0.18%.
The diff coverage is 96.77%.

@@            Coverage Diff             @@
##             main     #522      +/-   ##
==========================================
+ Coverage   74.66%   74.84%   +0.18%     
==========================================
  Files         105      105              
  Lines        6926     6953      +27     
==========================================
+ Hits         5171     5204      +33     
+ Misses       1755     1749       -6     
Impacted Files Coverage Δ
src/haddock/gear/prepare_run.py 50.78% <93.33%> (+3.70%) ⬆️
tests/__init__.py 100.00% <100.00%> (ø)
tests/test_gear_prepare_run.py 99.23% <100.00%> (+0.10%) ⬆️

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@mgiulini mgiulini left a comment

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good addition!

@joaomcteixeira
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I hope with this you can work out the openmm issue. Merging. 👍

@joaomcteixeira joaomcteixeira merged commit de997e4 into haddocking:main Aug 9, 2022
@joaomcteixeira joaomcteixeira deleted the update_restart branch August 9, 2022 14:26
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3 participants