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@VGPReys VGPReys commented Apr 26, 2024

  • 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:

Closes #879
Allows to save generated outputs even in the case when tolerance is under faulty threshold.

@VGPReys VGPReys self-assigned this Apr 26, 2024
@VGPReys VGPReys added the enhancement Improving something in the codebase label Apr 26, 2024
@VGPReys VGPReys requested a review from mgiulini April 26, 2024 12:59
Co-authored-by: Marco Giulini <54807167+mgiulini@users.noreply.github.com>
@VGPReys VGPReys merged commit 0eeaaa4 into main Apr 26, 2024
@VGPReys VGPReys deleted the restart-on-tolerance-error branch April 26, 2024 14:08
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Having to restart module from scratch when tolerance threshold is set too low

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