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Update lobster task schema#529

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utf merged 47 commits intomaterialsproject:mainmaterialsproject/atomate2:mainfrom naik-aakash:update_lobster_schemanaik-aakash/atomate2:update_lobster_schemaCopy head branch name to clipboardNov 16, 2023

+1,045-187

Commits

Commits on Sep 22, 2023

• reordered Lobstertask doc keys

  naik-aakash

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  45b3d34

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• Merge branch 'main' into update_lobster_schema

  naik-aakash

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Commits on Sep 26, 2023

• temp disable python 3.8 tests and support

  naik-aakash

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  4522258

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• Merge branch 'update_lobster_schema' of github.com:naik-aakash/atomate2 into update_lobster_schema

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  naik-aakash

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• fix typo

  naik-aakash

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  68297cd

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• fix conflict dependencies

  naik-aakash

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• update pymatgen version

  naik-aakash

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• add cba json save option

  naik-aakash

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• add optional save computational data jsons

  naik-aakash

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Commits on Sep 27, 2023

• update failing tests

  naik-aakash

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Commits on Sep 28, 2023

• refine schemas, add function to read jsons, update tests

  naik-aakash

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• add optional dependencies

  naik-aakash

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• Merge branch 'materialsproject:main' into update_lobster_schema

  naik-aakash

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• add more documentation, add missing articles

  naik-aakash

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Commits on Oct 2, 2023

• Merge branch 'main' into update_lobster_schema

  naik-aakash

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Commits on Oct 10, 2023

• Merge branch 'main' into update_lobster_schema

  Zhuoying

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• Merge branch 'materialsproject:main' into update_lobster_schema

  naik-aakash

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  3936c65

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• update lobsterpy version

  naik-aakash

  committed
  e82f19a

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• add missing docstring, update which_bonds arg to match new lobsterpy version

  naik-aakash

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  af3fcc8

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• adapt tests to work without potcars

  naik-aakash

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Commits on Oct 13, 2023

• fix linting errors

  naik-aakash

  committed
  12f0e3d

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Commits on Oct 14, 2023

• Merge branch 'main' into update_lobster_schema

  naik-aakash

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• add type hints for coop, cobi and cohp data for lobster schema

  naik-aakash

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  baa351f

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• fix failing test coz of renamed variable

  naik-aakash

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  71d3f72

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Commits on Oct 19, 2023

• Merge branch 'materialsproject:main' into update_lobster_schema

  naik-aakash

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Commits on Oct 20, 2023

• Merge branch 'main' into update_lobster_schema

  naik-aakash

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  bbd9ad5

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• fix vasp output files for lobster not being zipped

  naik-aakash

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  cea96b8

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Commits on Oct 21, 2023

• Merge branch 'materialsproject:main' into update_lobster_schema

  naik-aakash

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• add convinience class to obtain calc_directory file names as dynamic attributes (changes based on atomate2 setting)

  naik-aakash

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  4e0e925

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• Adapt schema to use FileNames class to set file paths

  naik-aakash

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• test schema generation from non gzip lobster calc

  naik-aakash

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• Merge branch 'materialsproject:main' into update_lobster_schema

  naik-aakash

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• fix tests

  naik-aakash

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  d3713f8

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• Merge branch 'update_lobster_schema' of github.com:naik-aakash/atomate2 into update_lobster_schema

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  naik-aakash

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Commits on Oct 22, 2023

• add further models for CalcSummarySummary fields

  naik-aakash

  committed
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Commits on Oct 23, 2023

• add lobster_zip_files as arg > better control on standalone task generation, update associated test

  naik-aakash

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• Merge branch 'materialsproject:main' into update_lobster_schema

  naik-aakash

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Commits on Oct 29, 2023

• Merge branch 'materialsproject:main' into update_lobster_schema

  naik-aakash

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  9c0a115

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• remove Filenames class, use monthy.os.path.zpath instead to deal with gzip files, update test and schema accordingly

  naik-aakash

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Commits on Oct 30, 2023

• Merge branch 'materialsproject:main' into update_lobster_schema

  naik-aakash

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• add missing type hints and more models for dict fields

  naik-aakash

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• Merge branch 'materialsproject:main' into update_lobster_schema

  naik-aakash

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Commits on Nov 1, 2023

• Merge branch 'materialsproject:main' into update_lobster_schema

  naik-aakash

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Commits on Nov 8, 2023

• Merge branch 'main' into update_lobster_schema

  Zhuoying

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• Merge branch 'materialsproject:main' into update_lobster_schema

  naik-aakash

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• fix linting

  naik-aakash

  committed
  2bf9184

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Commits on Nov 9, 2023

• Merge branch 'materialsproject:main' into update_lobster_schema

  naik-aakash

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