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ABINIT DFPT SHG#1060

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VicTrqt wants to merge 165 commits intomaterialsproject:mainmaterialsproject/atomate2:mainfrom VicTrqt:abinit_workflows_dfpt_shg_newVicTrqt/atomate2:abinit_workflows_dfpt_shg_newCopy head branch name to clipboard

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Commits on Oct 18, 2022

• Abinit workflows: static, non-scf and relaxation.

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Commits on Nov 14, 2022

• Auto-update pre-commit hooks

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Commits on Mar 22, 2023

• Various changes based on GP's comments.

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

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• Removed usage of pmg_serialize.

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Commits on Mar 23, 2023

• Fixed issues with changes in current atomate2.

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• Fixed linting.

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• More linting.

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• More modifications + refactored tests to functions only.

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Commits on Apr 17, 2023

• change logic of input set generator. update tests

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• update abipy version

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• Merge remote-tracking branch 'upstream/main' into abinit2

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• fix lint

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• more lint

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Commits on May 5, 2023

• Merge pull request davidwaroquiers#54 from davidwaroquiers/update/pre-commit-autoupdate

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• Merge pull request davidwaroquiers#90 from gpetretto/abinit2

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• Merge branch 'main' into abinit_workflows

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Commits on May 24, 2023

• DfptFlowMaker reformatted

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• typos jobs/core.py

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• RF Jobs Maker

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Commits on Jun 12, 2023

• Some debug

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Commits on Aug 9, 2023

• NLO WF run_locally

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Commits on Sep 3, 2023

• Output dijk epsij

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Commits on Sep 4, 2023

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

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Commits on Sep 12, 2023

• Remove debug print

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• chksymbreak 0 GS

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• chksymbreak 0 GS again since 0=None...

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• chksymbreak 0 GS again, needed AFTER user_kpoint_settings

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Commits on Sep 15, 2023

• Pull trunk main

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Commits on Sep 18, 2023

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

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Commits on Nov 8, 2023

• Merge branch 'main' of github.com:materialsproject/atomate2 into abinit_workflows

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Commits on Nov 10, 2023

• PR review start

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Commits on Nov 21, 2023

• linting

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• Merge branch 'main' of github.com:materialsproject/atomate2 into abinit_workflows

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Commits on Nov 22, 2023

• linting+pytest

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Commits on Nov 24, 2023

• Start schemas like Aims/CP2K

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• Start schemas like Aims/CP2K

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Commits on Dec 5, 2023

• lumi

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• lumi

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Commits on Dec 11, 2023

• abinit schemas

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• Optional

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Commits on Dec 12, 2023

• test print files

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• remove schemas/core from import

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• outdata files

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• remove if TYPE_CHECKING Vector3D

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• gsr abinit version

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Commits on Dec 13, 2023

• abinit_objects to None for the time being

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• trajectory

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Commits on Dec 18, 2023

• debugging

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Commits on Dec 21, 2023

• functioning abinit workflows schemas

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• Merge branch 'main' of github.com:materialsproject/atomate2 into abinit_workflows_schemas

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Commits on Jan 3, 2024

• Merge branch 'main' of github.com:materialsproject/atomate2

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Commits on Jan 5, 2024

• debug

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Commits on Jan 10, 2024

• switch critical_events into objects instead of str

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Commits on Feb 10, 2024

• autoparal 1 GS

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• Merge branch 'abinit_workflows_dfpt_shg' of github.com:VicTrqt/atomate2 into abinit_workflows_dfpt_shg

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Commits on Feb 14, 2024

• fix how to check for unconverged states

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• remove Molecule

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• remove unused PrevOutput + use atomate2.utils.datetime + factory Callable jobflow fix

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Commits on Feb 15, 2024

• linting

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• remove critical_events from calculation

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• remove commented code

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Commits on Feb 19, 2024

• linting

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• linting + pass tests

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Commits on Feb 29, 2024

• pull trunk main

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Commits on Mar 1, 2024

• Merge branch 'main' of github.com:materialsproject/atomate2 into abinit_workflows

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Commits on Mar 12, 2024

• pull trunk main

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• linting

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Commits on Mar 14, 2024

• pull origin abinit_workflows

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• clean pull origin abinit_workflows

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Commits on Mar 25, 2024

• begin update

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Commits on Apr 9, 2024

• pull trunk main

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Commits on Apr 11, 2024

• update Merge DDB + fix wall/cpu-time field schema

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• linting

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• pull trunk main

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• include pseudos in schemas input field + linting

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• Merge branch 'main' of github.com:materialsproject/atomate2

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• Merge branch 'main' of github.com:VicTrqt/atomate2

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• Merge branch 'main' of github.com:VicTrqt/atomate2 into abinit_workflows_dfpt_shg_new

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Commits on Apr 12, 2024

• add test DdkMaker

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• remove useless testing tol

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• modif prev_outputs test_response

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• add test DdeMaker

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Commits on Apr 17, 2024

• Merge branch 'main' of github.com:materialsproject/atomate2 into abinit_workflows_dfpt_shg_new

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• use scf_for_phonons factory for static step, factory_kwargs for kpoints and chksymbreak

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Commits on Apr 18, 2024

• remove testing tol

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Commits on Jun 24, 2024

• remove restart_from for mrgddb job

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• remove critical events for mrgddb

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• simplify mrgddb resolve_dep_exts and merge MrgddbSetGenerator into MrgddbInputGenerator

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• turn shg classmethod into subclass

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• check consistency DDK, DDE, DTE, Mrgddb

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Commits on Jun 25, 2024

• add check for output None

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• use default(field) for DdkMaker and co. in run_ddk_rf

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Commits on Jun 26, 2024

• create generic run_rf

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• put core of DdkMaker,... into new ResponseMaker

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• new AbiBroadInputGenerator as common super class of all other Abinit and co. InputGenerator

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• add testing possibility

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• debug

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Commits on Jun 27, 2024

• start AnaddbMaker

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Commits on Jun 28, 2024

• finish functional AnaddbMaker

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• linting

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• pull trunk main

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• linting

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• linting

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Commits on Jul 1, 2024

• linting

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Commits on Jul 16, 2024

• fix test ddk and dde to handle prev_outputs as gz

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Commits on Jul 17, 2024

• tests dte and mrgddb + modif flatten prev_outputs mrgddb

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• add tests anaddb

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Commits on Jul 22, 2024

• store DDB + add LDA PSP

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• store _POT files

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• save _POT is optional

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Commits on Jul 23, 2024

• stored files as generic object + fix encode/decode bytes data

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• Merge branch 'main' of github.com:materialsproject/atomate2 into abinit_workflows_dfpt_shg_new_review-PR

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• linting

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• linting

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Commits on Jul 24, 2024

• add TODO

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Commits on Jul 29, 2024

• change output of Flow to allow gzip/del files

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Commits on Jul 30, 2024

• add del_gzip job + ScfConvergenceWarning for Ddk for unconverged case

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• fix del_gzip

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• linting

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Commits on Jul 31, 2024

• review Guido PR

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• address some comments of Guido

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• address gpetretto's review

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• add dir of del_gzip_files to zip

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Commits on Aug 2, 2024

• fix del_gzip_files

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• fix dfpt flow ddk append_name

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• fix dfpt flow ddk append_name

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• linting

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Commits on Aug 8, 2024

• stop_jobflow for ResponseMaker

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Commits on Aug 26, 2024

• fix files_to_store, strip_hostname, mrgddb_report

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Commits on Sep 17, 2024

• linting

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• fix stop_jobflow_on_failure

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Commits on Sep 18, 2024

• fix del_gzip_files bc strip_hostname

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Commits on Sep 20, 2024

• fix

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Commits on Sep 23, 2024

• fix name ddk job in dfpt flow

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Commits on Sep 30, 2024

• pull trunk main + fix linting

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Commits on Oct 1, 2024

• fix run_mrgddb and run_anaddb + AbinitPseudoDoc

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• use iterflow to clean flow

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• fix cleaning function

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Commits on Oct 2, 2024

• history_dirs in AbinitTaskDoc + fix clean_flow

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• allow parallelization for anaddb

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• remove some comments

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• remove some comments

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• merge review PR

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Commits on Oct 3, 2024

• fix check 1DEN files ext

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• Merge branch 'abinit_workflows_dfpt_shg_new_review-PR' into abinit_workflows_dfpt_shg_new

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Commits on Oct 4, 2024

• add test flows dfpt shg

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• Merge branch 'abinit_workflows_dfpt_shg_new_review-PR' into abinit_workflows_dfpt_shg_new

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• add test flow shg

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• Merge branch 'abinit_workflows_dfpt_shg_new_review-PR' into abinit_workflows_dfpt_shg_new

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Commits on Oct 10, 2024

• fix comments

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• Merge branch 'main' of github.com:materialsproject/atomate2 into abinit_workflows_dfpt_shg_new

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• remove unconventional tests

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Commits on Nov 26, 2024

• Merge branch 'main' of github.com:materialsproject/atomate2 into abinit_workflows_dfpt_shg_new

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• tmp abipy github requirement

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• linting

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• linting

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• fix test generate_dte_perts abipy manager

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• install abinit in env pytest

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• add skip to dfpt test

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Commits on Jan 7, 2025

• Merge branch 'main' of github.com:materialsproject/atomate2 into abinit_workflows_dfpt_shg_new_review-PR

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• add possibility of scissor shift for SHG

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Commits on Jan 17, 2025

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