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@VGPReys VGPReys commented Jun 9, 2025

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Checklist

  • Tests added for the new code
  • Documentation added for the code changes
  • Modifications / enhancements are reflected on the haddock3 user-manual
  • CHANGELOG.md is updated to incorporate new changes
  • Does not break licensing
  • Does not add any dependencies, if it does please add a thorough explanation

Summary of the Pull Request

PR #1273 added a bug when importing ensembles.
This PR solves this issue by creating a copy of the parameters for the molecules during topoaa, therefore allowing to use the .pop method without touching the initial parameters.

Related Issue

Closes #1296

@VGPReys VGPReys requested a review from amjjbonvin June 9, 2025 12:35
@VGPReys VGPReys self-assigned this Jun 9, 2025
@VGPReys VGPReys added the bug Something isn't working label Jun 10, 2025
@VGPReys VGPReys enabled auto-merge June 12, 2025 07:34
@VGPReys VGPReys merged commit f414cb9 into main Jun 12, 2025
9 checks passed
@VGPReys VGPReys deleted the fix-molecule-param branch June 12, 2025 07:50
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Cyclic-peptide workflow no more functional

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