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Implement output trajectory merge in Cp2kBaseWorkChain #209

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merged 16 commits into from
Mar 13, 2024

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yakutovicha
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@yakutovicha yakutovicha commented Mar 6, 2024

ToDo:

  • Add a unit test for the merge_trajectory_data function
  • Update example_base_md_reftraj_restart.py so it also checks the trajectory merge.
  • Implement merging logic to avoid frames with the same ids.

@yakutovicha yakutovicha marked this pull request as draft March 6, 2024 16:51
@yakutovicha yakutovicha marked this pull request as ready for review March 7, 2024 18:31
cpignedoli
cpignedoli previously approved these changes Mar 8, 2024
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OK from my side, I made a small modification to the example. I tested with the bugged aiida-core so just 1 restart.
Next PR has to be the addiiton of the array of energies to the trajectory

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tested on aiida 2.4.3

@yakutovicha yakutovicha merged commit 8874fb7 into main Mar 13, 2024
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@yakutovicha yakutovicha deleted the base-restart-workchain/merge-output-trajectories branch March 13, 2024 15:54
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2 participants