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refactored check for chain combinations #1176

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merged 2 commits into from
Dec 11, 2024
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@mgiulini mgiulini commented Dec 10, 2024

Checklist

  • Tests added for the new code
  • Documentation added for the code changes
  • Does not break licensing
  • Does not add any dependencies, if it does please add a thorough explanation

Summary of the Pull Request

adds a check for duplicated chains for any possible combination of molecules at the rigidbody level even when the job preparation is done in parallel. If an error is detected, the workflow stops without executing any computation.

Related Issue

Closes #1177

@mgiulini mgiulini self-assigned this Dec 10, 2024
@mgiulini mgiulini added bug Something isn't working m|rigidbody rigidbody sampling labels Dec 10, 2024
@mgiulini mgiulini marked this pull request as ready for review December 10, 2024 13:47
@mgiulini mgiulini requested review from rvhonorato, VGPReys and a team December 10, 2024 15:25
@mgiulini mgiulini merged commit a4487ad into main Dec 11, 2024
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@mgiulini mgiulini deleted the check_combination_chains branch December 11, 2024 10:08
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duplicated chains partially checked when rigidbody preparation is executed in parallel
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