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BUG: calcs_reversed in the cp2k TaskDocument schema is actually not in reverse order #533

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qchempku2017 opened this issue Sep 27, 2023 · 0 comments · Fixed by #534
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@qchempku2017
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qchempku2017 commented Sep 27, 2023

Describe the bug
When attempting to write a parser of cp2k TaskDocument, I found that calcs_reversed attribute for cp2k TaskDocument is actually NOT reversed. I remember complaining about the same issue long ago in the vasp schema but now it is happening again in the cp2k schema. Would you mind spending some time to update this?

To Reproduce

Check this: https://github.com/materialsproject/atomate2/blob/6788a31f8747b5ad7cedc90a0700a12c2c2916b0/src/atomate2/cp2k/schemas/task.py#L377C15-L377C15

The taskdocument.structure attibute is assigned to calcs_reversed[-1]. However, if truly reversed, it should be calcs_reversed[0].

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