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HpCalculation: bad writing of response matrices since aiida-core 2.6 #73

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bastonero opened this issue Feb 13, 2025 · 1 comment
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@bastonero
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bastonero commented Feb 13, 2025

When parallelizing an hp.x calculation, the HpCalculation will take some parent folders in input and copy them on the remote folder under ./out/HP. Since a long time, this was performed with a small workaround that apparently does not work anymore starting from aiida-core v2.6. The issue might me related to this commit.

The following tasks should be addressed:

  • Add integration suite to verify success of an actual self consistent workchain calculation (see CI: add integration test running main workflow #72).
  • Add an extra pytest to verify the correct writing of files (is it even possible? is it really needed).
  • Fix the problem (maybe it's not too hard, and one simply needs to add something like (with the correct order)
            calc_info.file_copy_operation_order = [
                FileCopyOperation.LOCAL,
                FileCopyOperation.REMOTE,
                FileCopyOperation.SANDBOX,
            ]
@bastonero
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Might not be a plugin problem, but a bug of aiida-core. See aiidateam/aiida-core#6767.

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