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Lobster schema updates #924

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merged 4 commits into from
Jul 30, 2024

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naik-aakash
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@naik-aakash naik-aakash commented Jul 20, 2024

Closes #874

Changes

  1. Change field name schema to atomate2_version
  2. Adapt zpath obtained via monty to work even with recent version of the monty package

@naik-aakash naik-aakash changed the title [WIP] Lobster schema updates Lobster schema updates Jul 20, 2024
@naik-aakash naik-aakash marked this pull request as draft July 20, 2024 15:47
@naik-aakash naik-aakash marked this pull request as ready for review July 29, 2024 06:54
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Hi @utf , this PR is ready for review / merged

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JaGeo commented Jul 30, 2024

@naik-aakash would this work on Windows? I guess not, right?

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naik-aakash commented Jul 30, 2024

@naik-aakash would this work on Windows? I guess not, right?

Hi @JaGeo , I quickly ran the tests in atomate2 on a windows system, the schema test for LOBSTER works fine on windows as well, but the workflow ones fail during zipping output step for VASP runs. The change introduced here as no influence on this. But in general VASP core tests also fail on windows systems.

@JaGeo JaGeo merged commit 270408f into materialsproject:main Jul 30, 2024
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JaGeo commented Jul 30, 2024

@naik-aakash thanks! I have merged this as this is a small change ;)

@utf utf added the enhancement Improvements to existing features label Aug 20, 2024
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BUG: pydantic UserWarning from LobsterTaskDocument
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