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Ferroelectric Workflow 2#1012

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utf merged 67 commits intomaterialsproject:mainmaterialsproject/atomate2:mainfrom fraricci:fe_wflow2fraricci/atomate2:fe_wflow2Copy head branch name to clipboardOct 15, 2024

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Commits

Commits on Oct 28, 2022

• start writing fe wflow

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  2d1cad7

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Commits on Oct 30, 2022

• added makers and analysis job

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Commits on Oct 31, 2022

• added schema for polarization data

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• order interpolation outputs

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• fix typing

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• fix nimages

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  0b3e97f

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• fix polarization_analysis variable

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  d31fc26

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• fix polarization_analysis variable

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Commits on Nov 1, 2022

• structure interpolation as flow

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  9c99eda

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• fixing the connections between jobs, testing replace arg in Responce

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• TaskDocument to dict

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Commits on Nov 2, 2022

• Fixing polarization analysis and document

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Commits on Jan 11, 2023

• tests added; fix PolarizationDocument; some doc

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  b5643fc

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• some doc lines

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  9ea3fc8

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• Merge branch 'fe_wflow' of https://github.com/fraricci/atomate2 into fe_wflow

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Commits on Mar 21, 2023

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

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• Merge branch 'materialsproject:main' into fe_wflow

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  6f38ab8

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• Merge branch 'fe_wflow' of https://github.com/fraricci/atomate2 into fe_wflow

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• pre-commit fixes

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  f6008b9

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• TaskDocument to TaskDoc

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  e48df6d

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• more more little improvements

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  c90cdc6

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• Merge branch 'fe_wflow' of https://github.com/fraricci/atomate2 into fe_wflow

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• pre-commit fix

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Commits on Aug 25, 2023

• suggestions from Alex implemented

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  4e731a9

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• uuid, job_dirs added to Pol Doc

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  573fc99

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• update tests

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  9386f95

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Commits on Oct 27, 2023

• create output dict with uuid outside pol_analysis job

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  75ae38d

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Commits on Oct 7, 2024

• fix typo

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  7ba02ff

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• remove kspacing from incar, add kpoints test inputs

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  a0e325d

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• start writing fe wflow

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  47935f8

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• syncing to recent upstream

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  f54c1f1

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• added schema for polarization data

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  f6ea796

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• order interpolation outputs

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  a26e747

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• fix typing

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  9651a02

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• fix nimages

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  656e184

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• fix polarization_analysis variable

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  3f0a056

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• fix polarization_analysis variable

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  d404cde

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• structure interpolation as flow

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  73c1403

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• fixing the connections between jobs, testing replace arg in Responce

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  f223527

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• TaskDocument to dict

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  3fa29ad

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• Fixing polarization analysis and document

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  a2ebcf2

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• tests added; fix PolarizationDocument; some doc

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  ad84152

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• more more little improvements

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  a898875

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• some doc lines

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  c676d12

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• pre-commit fixes

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  37ff910

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• TaskDocument to TaskDoc

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  eb31848

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• pre-commit fix

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  ba74c86

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• suggestions from Alex implemented

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  46c9220

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• uuid, job_dirs added to Pol Doc

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  0ec1aa1

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• update tests

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  2845a8c

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• create output dict with uuid outside pol_analysis job

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  304af0f

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• fix typo

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  04b557e

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• remove kspacing from incar, add kpoints test inputs

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  f785ae4

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• fix mistake in merging

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  0aa622e

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• Merge branch 'fe_wflow' of https://github.com/fraricci/atomate2 into fe_wflow

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Commits on Oct 8, 2024

• some manual typing fix

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  42ecb2e

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• fix prev_dir in BaseVaspMaker.make()

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  36c9b06

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• fix test

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Commits on Oct 9, 2024

• passing interp_structures instead of a path

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  85321a1

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• fixing variable name in flow

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  5d6f10c

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• added write_additional_data; nimages correspond to # of interp structs

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  19e9942

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• fixed write_additional_data file

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  1c5cc3c

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• update pol norm value

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• regenerate test files

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  f0b71ee

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• Merge branch 'fe_wflow2' of https://github.com/fraricci/atomate2 into fe_wflow2

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  dc57af4

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• update energy value

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• additional tests

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