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[WIP] Cp2k and defects#242

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nwinner wants to merge 48 commits intomaterialsproject:mainmaterialsproject/emmet:mainfrom nwinner:cp2knwinner/emmet:cp2kCopy head branch name to clipboard

+4,477-38

Commits

Commits on May 31, 2021

• Very first committ of emmet supporting cp2k for defect calculations. Subject to much change.

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Commits on Jul 28, 2021

• Update.

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• Remove unecessary methods. Update condition.

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Commits on Jul 30, 2021

• Update to parameter getter.

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• Clean imports and update doc.

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• Merge branch 'main' of https://github.com/materialsproject/emmet into cp2k

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• CP2K settings.

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• Update imports. stubs gone

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  dce71e8

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• Fix imports. Stubs gone.

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  a3dd4b0

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• Clean imports

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  87a6286

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• Clean imports

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  9590dc9

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• Remove validator

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• Remove sandboxes

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• Another log point

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Commits on Aug 3, 2021

• Update to material doc

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• Temporary MaterialsBuilder update. Some things are not implemented.

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• Some updates, subject to change, for the Defect builder.

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• Update for dielectric. Will need further adjustments.

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• Cp2kTaskType. Should be unified?

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• Store as int so MPID can work with it.

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• Use integers

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Commits on Aug 5, 2021

• Move imports.

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• Improved builders with private methods, more docstrings, and support

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• New methods to update document without re-building the whole thing.

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Commits on Aug 6, 2021

• Include BaseTaskDocument

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• (1) Reordered the imports.

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• Update query for defects and reorder imports.

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• Extra log message.

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Commits on Aug 11, 2021

• Update.

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Commits on Aug 26, 2021

• Add R2SCAN option

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Commits on Nov 2, 2021

• Updates and refinements.

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Commits on Nov 3, 2021

• bug

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Commits on Mar 7, 2022

• Updates

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Commits on Mar 8, 2022

• Todos

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• Merge remote-tracking branch 'upstream/main' into cp2k

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• Versions

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Commits on Mar 9, 2022

• Import updates

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Commits on Mar 15, 2022

• Changes

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Commits on Mar 23, 2022

• Updates

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• Merge branch 'main' of https://github.com/materialsproject/emmet into cp2k

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Commits on May 3, 2022

• Updates

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• Possible additions

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• Merge branch 'main' of https://github.com/materialsproject/emmet into cp2k

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Commits on May 4, 2022

• Update

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Commits on May 9, 2022

• Merge branch 'main' of https://github.com/materialsproject/emmet into cp2k

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Commits on May 11, 2022

• Updates

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Commits on Jun 24, 2022

• Merge branch 'main' of https://github.com/materialsproject/emmet into cp2k

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Commits on Sep 28, 2022

• Merge branch 'main' of https://github.com/materialsproject/emmet into cp2k

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