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Restart with modified parameters or additional steps #43

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sverhoeven opened this issue Jun 26, 2023 · 0 comments
Open

Restart with modified parameters or additional steps #43

sverhoeven opened this issue Jun 26, 2023 · 0 comments
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enhancement New feature or request

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@sverhoeven
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HADDOCK3 allows restarting halted runs from a certain step, extending previous runs with additional steps, and using successful steps as starting points for new runs.
See https://www.bonvinlab.org/haddock3/tutorials/continuing_runs.html
The steps before selected step will not be run again, instead the output of already those steps is used.

  • This would require a zip with previous run files and excluding the steps that need to be discarded.
  • On edit page
    • would need to specify the step to restart from so haddock can be run with --restart <step id> argument.
    • also should disable editing of global parameters and steps before restart step.
  • The new job needs to upload existing output folder to compute node
@sverhoeven sverhoeven added the enhancement New feature or request label Oct 4, 2024
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