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@mgiulini mgiulini commented Jan 4, 2024

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
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  • Your PR is about writing documentation for already existing code 🔥
  • Your PR is about writing tests for already existing code :godmode:

Closes #756 and Closes #784 by:

  • retrieving the correct engine for each (intensive) analysis module.
  • substituting "hpc" with "batch" everywhere in the repo
  • adding a function in the analysis modules such that the analysis is run in local mode when selecting the "batch" mode
  • modifying the default number of cores from 8 to 4 so as to not overload the login/local nodes

@mgiulini mgiulini self-assigned this Jan 4, 2024
@mgiulini mgiulini added enhancement Improving something in the codebase execution Related to execution modes, such as GRID, HPC, local, etc. labels Jan 8, 2024
@mgiulini mgiulini marked this pull request as ready for review January 15, 2024 11:22
@mgiulini mgiulini merged commit 5ded133 into main Jan 15, 2024
@mgiulini mgiulini deleted the mixed_running branch January 15, 2024 16:29
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enhancement Improving something in the codebase execution Related to execution modes, such as GRID, HPC, local, etc.

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change hpc running mode to batch Mixed running modes

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