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[WIP] Cp2k and defects #242

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[WIP] Cp2k and defects #242

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Commits on May 31, 2021

  1. Very first committ of emmet supporting cp2k for defect calculations. … 

    …Subject to much change.
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    nwinner committed May 31, 2021
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Commits on Jul 28, 2021

  1. Update.

    @nwinner
    nwinner committed Jul 28, 2021
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  2. Remove unecessary methods. Update condition.

    @nwinner
    nwinner committed Jul 28, 2021
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Commits on Jul 30, 2021

  1. Update to parameter getter.

    @nwinner
    nwinner committed Jul 30, 2021
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  2. Clean imports and update doc.

    @nwinner
    nwinner committed Jul 30, 2021
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  3. Merge branch 'main' of https://github.com/materialsproject/emmet into… 

    … cp2k

# Conflicts:
#	emmet-core/emmet/core/settings.py
    @nwinner
    nwinner committed Jul 30, 2021
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  4. CP2K settings.

    @nwinner
    nwinner committed Jul 30, 2021
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  5. Update imports. stubs gone

    @nwinner
    nwinner committed Jul 30, 2021
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  6. Fix imports. Stubs gone.

    @nwinner
    nwinner committed Jul 30, 2021
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  7. Clean imports

    @nwinner
    nwinner committed Jul 30, 2021
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  8. Clean imports

    @nwinner
    nwinner committed Jul 30, 2021
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  9. Remove validator

    @nwinner
    nwinner committed Jul 30, 2021
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  10. Remove sandboxes

    @nwinner
    nwinner committed Jul 30, 2021
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  11. Another log point

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    nwinner committed Jul 30, 2021
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Commits on Aug 3, 2021

  1. Update to material doc

    @nwinner
    nwinner committed Aug 3, 2021
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  2. Temporary MaterialsBuilder update. Some things are not implemented.

    @nwinner
    nwinner committed Aug 3, 2021
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  3. Some updates, subject to change, for the Defect builder.

    @nwinner
    nwinner committed Aug 3, 2021
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  4. Update for dielectric. Will need further adjustments.

    @nwinner
    nwinner committed Aug 3, 2021
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  5. Cp2kTaskType. Should be unified?

    @nwinner
    nwinner committed Aug 3, 2021
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  6. Store as int so MPID can work with it.

    @nwinner
    nwinner committed Aug 3, 2021
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  7. Use integers

    @nwinner
    nwinner committed Aug 3, 2021
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Commits on Aug 5, 2021

  1. Move imports.

    @nwinner
    nwinner committed Aug 5, 2021
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  2. Improved builders with private methods, more docstrings, and support 

    for updating existing docs without re-building.
    @nwinner
    nwinner committed Aug 5, 2021
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  3. New methods to update document without re-building the whole thing.

    @nwinner
    nwinner committed Aug 5, 2021
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Commits on Aug 6, 2021

  1. Include BaseTaskDocument

    @nwinner
    nwinner committed Aug 6, 2021
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  2. (1) Reordered the imports. 

    (2) Updated the update() method
    @nwinner
    nwinner committed Aug 6, 2021
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  3. Update query for defects and reorder imports.

    @nwinner
    nwinner committed Aug 6, 2021
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  4. Extra log message.

    @nwinner
    nwinner committed Aug 6, 2021
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Commits on Aug 11, 2021

  1. Update. 

    builders/defects.py: use the defect object itself for matching
 after grouping by mpid

core/defect.py: store defect so that new builder works.
    @nwinner
    nwinner committed Aug 11, 2021
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Commits on Aug 26, 2021

  1. Add R2SCAN option

    @nwinner
    nwinner committed Aug 26, 2021
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Commits on Nov 2, 2021

  1. Updates and refinements.

    @nwinner
    nwinner committed Nov 2, 2021
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Commits on Nov 3, 2021

  1. bug

    @nwinner
    nwinner committed Nov 3, 2021
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Commits on Mar 7, 2022

  1. Updates 

    Updates to emmet as I work on integrating 2d defects. Fresysoldt sxdefectalign2d code cannot run on MacOS so I'll have to bounce back and force with the cluster to debug some of it.
    @nwinner
    nwinner committed Mar 7, 2022
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Commits on Mar 8, 2022

  1. Todos

    @nwinner
    nwinner committed Mar 8, 2022
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  2. Merge remote-tracking branch 'upstream/main' into cp2k

    @nwinner
    nwinner committed Mar 8, 2022
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  3. Versions

    @nwinner
    nwinner committed Mar 8, 2022
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Commits on Mar 9, 2022

  1. Import updates

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    nwinner committed Mar 9, 2022
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Commits on Mar 15, 2022

  1. Changes 

    Fixing imports, some formatting problems, add Constrained Optimization
    @nwinner
    nwinner committed Mar 15, 2022
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Commits on Mar 23, 2022

  1. Updates

    @nwinner
    nwinner committed Mar 23, 2022
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  2. Merge branch 'main' of https://github.com/materialsproject/emmet into… 

    … cp2k
    @nwinner
    nwinner committed Mar 23, 2022
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Commits on May 3, 2022

  1. Updates

    @nwinner
    nwinner committed May 3, 2022
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  2. Possible additions

    @nwinner
    nwinner committed May 3, 2022
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  3. Merge branch 'main' of https://github.com/materialsproject/emmet into… 

    … cp2k

# Conflicts:
#	emmet-builders/_version.py
#	emmet-core/_version.py
    @nwinner
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Commits on May 4, 2022

  1. Update

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    nwinner committed May 4, 2022
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Commits on May 9, 2022

  1. Merge branch 'main' of https://github.com/materialsproject/emmet into… 

    … cp2k

# Conflicts:
#	emmet-builders/emmet/builders/settings.py
    @nwinner
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Commits on May 11, 2022

  1. Updates

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Commits on Jun 24, 2022

  1. Merge branch 'main' of https://github.com/materialsproject/emmet into… 

    … cp2k

# Conflicts:
#	emmet-builders/emmet/builders/vasp/materials.py
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Commits on Sep 28, 2022

  1. Merge branch 'main' of https://github.com/materialsproject/emmet into… 

    … cp2k

# Conflicts:
#	emmet-core/emmet/core/electronic_structure.py
    @nwinner
    nwinner committed Sep 28, 2022
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