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Development of STM workchain#156

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PhilippRue merged 50 commits intodevelopJuDFTteam/aiida-kkr:developfrom develop-STMJuDFTteam/aiida-kkr:develop-STMCopy head branch name to clipboardNov 28, 2024

+1,478-506

Commits

Commits on Mar 8, 2024

• Add files via upload

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Commits on May 23, 2024

• Latest STM workflow with Bdg and STM tools

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• Latest version of the STM workflow with the BdG settings

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Commits on May 24, 2024

• Functioning BdG version of the workflow

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Commits on May 29, 2024

• Merge branch 'develop' into develop-STM

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• [pre-commit.ci] auto fixes from pre-commit.com hooks

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• Small change to STM pathfinder and remove unused STM.py file

  PhilippRue

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• working version of the STM_wf

  Raff-physics

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• Merge branch 'STM-BdG' into develop-STM

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• [pre-commit.ci] auto fixes from pre-commit.com hooks

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• Fix BdG call before assignment in submission

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• Small bugfixes and speed up imp cluster construction

  PhilippRue

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Commits on May 31, 2024

• Improvements and bug fixes

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  PhilippRue

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• Bugfix label length and add 'scan_positions' input possibility

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• Small bugfix

  PhilippRue

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• Add timing output to report

  PhilippRue

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• Speed up impurity cluster generation

  PhilippRue

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• Add setting of options for gf_writeout.options if give as inputs.gf_writeout.optionsx

  PhilippRue

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Commits on Jun 5, 2024

• Latest version of the kkr_STM workflow

  Raff-physics

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Commits on Jun 11, 2024

• New version of the Pathfinder tool, now it uses the pymatgen library to correctly generate the rotation matrices

  Raff-physics

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• Fixed one error concerning the size of the in-plane vectors

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Commits on Jul 4, 2024

• Fixed parser for impurity calculations in dos mode

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Commits on Jul 5, 2024

• this version of the kkr_imp_sub workflow works with the changes in the impurity parser in the dos mode

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Commits on Jul 8, 2024

• Minor improvements

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  PhilippRue

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Commits on Jul 11, 2024

• Fixed a small bug in combine imps. convert_to_imp_cls didn't return the correct np.array format if the key 'imp_cls' was alreday present

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Commits on Jul 13, 2024

• Various improvement for the kkr_STM workflow. Now it is able to correctly use the 'noco_angles' and assign these angles for the vacuum sites. Also a robustness update was made

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Commits on Oct 2, 2024

• Merge branch 'develop' into develop-STM

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• Commit is broken, small fix,but latest version from my part

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• Merge branch 'develop-STM-v2' into develop-STM

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• Small improvement for exit code handling in gf_writeout workflow

  PhilippRue

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  e0e7f2a

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• Updated version of the STM_tools, know all the helpers functions have a description for what they do

  Raff-physics

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Commits on Oct 4, 2024

• Fixes for more complicated system (Fe trimer)

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• Merge branch 'develop-STM' of https://github.com/JuDFTteam/aiida-kkr into develop-STM

  Raff-physics

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• Solved a small issue where there was a conflict between the old and new version of a helper function in the kkr_STM

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Commits on Oct 7, 2024

• Small bugfixes

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  PhilippRue

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Commits on Oct 21, 2024

• This version of the STM workflow should allow to submit a calculation without embedding any sites

  Raff-physics

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Commits on Nov 21, 2024

• Merge pull request #168 from JuDFTteam/develop

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• Fix kkrimp parser test

  PhilippRue

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  5ccb1a7

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• activate second kkr_imp_wc test

  PhilippRue

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  1ba776e

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• Add test for shapefun_overwrite feature

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• Small bugfix

  PhilippRue

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  0b56724

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Commits on Nov 25, 2024

• Changes to make STM workchain work for bulk systems + add tests

  PhilippRue

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  9ea6d04

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• activate STM test in CI

  PhilippRue

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  d90ac3e

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• Update jij tests + small bugfix

  PhilippRue

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  9f37e40

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• Update combine_imps tests + small bugfixes

  PhilippRue

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  660735c

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• small bugfix

  PhilippRue

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  a19aca9

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• activate combine imps test in CI

  PhilippRue

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Commits on Nov 28, 2024

• Add imp_BdG test + small bugfixes

  PhilippRue

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  3b3652c

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• Add use_left option to decimation workchain

  PhilippRue

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• Add Raffaele's STM tutorial

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  PhilippRue

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