Code

Development of STM workchain#156

Code

Merged

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

  Raff-physics

  authored
  ee45cf0

Commits on May 23, 2024

• Latest STM workflow with Bdg and STM tools

  Raff-physics

  committed
  74425e9

• Latest version of the STM workflow with the BdG settings

  Raff-physics

  committed
  e664c2d

Commits on May 24, 2024

• Functioning BdG version of the workflow

  Raff-physics

  committed
  72af668

Commits on May 29, 2024

• Merge branch 'develop' into develop-STM

  PhilippRue

  committed
  8f2c1f5

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

  Show description for 56f8469
  pre-commit-ci[bot]

  committed
  56f8469

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

  PhilippRue

  committed
  fe72bfa

• working version of the STM_wf

  Raff-physics

  committed
  47baf2c

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

  Raff-physics

  committed
  f4b6518

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

  Show description for 093c343
  pre-commit-ci[bot]

  committed
  093c343

• Fix BdG call before assignment in submission

  Raff-physics

  committed
  b9ac704

• Small bugfixes and speed up imp cluster construction

  PhilippRue

  committed
  9d595b4

Commits on May 31, 2024

• Improvements and bug fixes

  Show description for 3cb63e4
  PhilippRue

  committed
  3cb63e4

• Bugfix label length and add 'scan_positions' input possibility

  Show description for 11dfe38
  PhilippRue

  committed
  11dfe38

• Small bugfix

  PhilippRue

  committed
  784aff9

• Add timing output to report

  PhilippRue

  committed
  6fc9ed0

• Speed up impurity cluster generation

  PhilippRue

  committed
  8492fcc

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

  PhilippRue

  committed
  e183835

Commits on Jun 5, 2024

• Latest version of the kkr_STM workflow

  Raff-physics

  committed
  ac56918

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

  committed
  3bc36e1

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

  Raff-physics

  committed
  1e68dc4

Commits on Jul 4, 2024

• Fixed parser for impurity calculations in dos mode

  Raff-physics

  committed
  7989f44

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

  Raff-physics

  committed
  e5ad8bf

Commits on Jul 8, 2024

• Minor improvements

  Show description for 66e4e39
  PhilippRue

  committed
  66e4e39

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

  Raff-physics

  committed
  a7724d6

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

  Show description for bd70dd5
  Raff-physics

  committed
  bd70dd5

Commits on Oct 2, 2024

• Merge branch 'develop' into develop-STM

  PhilippRue

  committed
  ef89db1

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

  Raff-physics

  committed
  5998fa6

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

  Raff-physics

  committed
  eae066c

• Small improvement for exit code handling in gf_writeout workflow

  PhilippRue

  committed
  e0e7f2a

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

  Raff-physics

  committed
  f8c7370

Commits on Oct 4, 2024

• Fixes for more complicated system (Fe trimer)

  Show description for c823109
  PhilippRue

  committed
  c823109

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

  Raff-physics

  committed
  77c0757

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

  Raff-physics

  committed
  02b1aaf

Commits on Oct 7, 2024

• Small bugfixes

  Show description for 8610289
  PhilippRue

  committed
  8610289

Commits on Oct 21, 2024

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

  Raff-physics

  committed
  b9906e4

Commits on Nov 21, 2024

• Merge pull request #168 from JuDFTteam/develop

  Show description for 2ae32ce
  PhilippRue

  authored
  2ae32ce

• Fix kkrimp parser test

  PhilippRue

  committed
  5ccb1a7

• activate second kkr_imp_wc test

  PhilippRue

  committed
  1ba776e

• Add test for shapefun_overwrite feature

  PhilippRue

  committed
  9016d72

• Small bugfix

  PhilippRue

  committed
  0b56724

Commits on Nov 25, 2024

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

  PhilippRue

  committed
  9ea6d04

• activate STM test in CI

  PhilippRue

  committed
  d90ac3e

• Update jij tests + small bugfix

  PhilippRue

  committed
  9f37e40

• Update combine_imps tests + small bugfixes

  PhilippRue

  committed
  660735c

• small bugfix

  PhilippRue

  committed
  a19aca9

• activate combine imps test in CI

  PhilippRue

  committed
  d4f6640

Commits on Nov 28, 2024

• Add imp_BdG test + small bugfixes

  PhilippRue

  committed
  3b3652c

• Add use_left option to decimation workchain

  PhilippRue

  committed
  3ac468d

• Add Raffaele's STM tutorial

  Show description for bf3bbdd
  PhilippRue

  authored
  bf3bbdd