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ABINIT DFPT SHG#1060

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VicTrqt wants to merge 160 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

Commits on Oct 18, 2022

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

  davidwaroquiers

  committed
  3aa383b

Commits on Nov 14, 2022

• Auto-update pre-commit hooks

  davidwaroquiers

  authored
  bd6eef1

Commits on Mar 22, 2023

• Various changes based on GP's comments.

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  committed
  4bb9fa1

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

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  committed
  1dd5498

• Removed usage of pmg_serialize.

  davidwaroquiers

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  1310afb

Commits on Mar 23, 2023

• Fixed issues with changes in current atomate2.

  davidwaroquiers

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  a5e0998

• Fixed linting.

  davidwaroquiers

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  e90797f

• More linting.

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  94c0021

• More modifications + refactored tests to functions only.

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  cd536cb

Commits on Apr 17, 2023

• change logic of input set generator. update tests

  gpetretto

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  74a2158

• update abipy version

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  458377a

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

  gpetretto

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  46f6470

• fix lint

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  ebe4411

• 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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  davidwaroquiers

  authored
  7208438

• Merge pull request davidwaroquiers#90 from gpetretto/abinit2

  Show description for ed25422
  davidwaroquiers

  authored
  ed25422

• Merge branch 'main' into abinit_workflows

  davidwaroquiers

  authored
  01cb553

Commits on May 24, 2023

• DfptFlowMaker reformatted

  VicTrqt

  committed
  e813487

• typos jobs/core.py

  VicTrqt

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  a7180b0

• RF Jobs Maker

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  f9d94c5

Commits on Jun 12, 2023

• Some debug

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  adf5732

Commits on Aug 9, 2023

• NLO WF run_locally

  VicTrqt

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  ec3a5e8

Commits on Sep 3, 2023

• Output dijk epsij

  VicTrqt

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  1913c0a

Commits on Sep 4, 2023

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

  davidwaroquiers

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  9164ab4

Commits on Sep 12, 2023

• Remove debug print

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  70507e2

• chksymbreak 0 GS

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  fe2fb7f

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

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  72293e0

• chksymbreak 0 GS again, needed AFTER user_kpoint_settings

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  adfae4b

Commits on Sep 15, 2023

• Pull trunk main

  VicTrqt

  committed
  ba420ba

Commits on Sep 18, 2023

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

  davidwaroquiers

  committed
  8522bde

Commits on Nov 8, 2023

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

  VicTrqt

  committed
  d29c6f2

Commits on Nov 10, 2023

• PR review start

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  committed
  b35d654

Commits on Nov 21, 2023

• linting

  VicTrqt

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  aef6164

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

  Show description for 56542f8
  VicTrqt

  committed
  56542f8

Commits on Nov 22, 2023

• linting+pytest

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  f937f30

Commits on Nov 24, 2023

• Start schemas like Aims/CP2K

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  1c852e8

• Start schemas like Aims/CP2K

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Commits on Dec 5, 2023

• lumi

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  ff1ac26

• lumi

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  573e151

Commits on Dec 11, 2023

• abinit schemas

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  3e5c979

• Optional

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  343f7df

Commits on Dec 12, 2023

• test print files

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  4e08f40

• remove schemas/core from import

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  c7c30c7

• outdata files

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  b3eccc8

• remove if TYPE_CHECKING Vector3D

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  cc7fa26

• gsr abinit version

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  4ba9597

Commits on Dec 13, 2023

• abinit_objects to None for the time being

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  49b8bae

• trajectory

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  242a067

Commits on Dec 18, 2023

• debugging

  VicTrqt

  committed
  03ea099

Commits on Dec 21, 2023

• functioning abinit workflows schemas

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  09b1406

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

  Show description for 840c9e7
  VicTrqt

  committed
  840c9e7

Commits on Jan 3, 2024

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

  Show description for 8f5279d
  VicTrqt

  committed
  8f5279d

Commits on Jan 5, 2024

• debug

  VicTrqt

  committed
  aedd4cc

Commits on Jan 10, 2024

• switch critical_events into objects instead of str

  VicTrqt

  committed
  44c53f5

Commits on Feb 10, 2024

• autoparal 1 GS

  VicTrqt

  committed
  05c3472

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

  Show description for 70de862
  VicTrqt

  committed
  70de862

Commits on Feb 14, 2024

• fix how to check for unconverged states

  VicTrqt

  committed
  f6569c7

• remove Molecule

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  c9222c3

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

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  81aec5c

Commits on Feb 15, 2024

• linting

  VicTrqt

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  3db722a

• remove critical_events from calculation

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  c339dac

• remove commented code

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  37a617a

Commits on Feb 19, 2024

• linting

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  689a616

• linting + pass tests

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  committed
  e840f9b

Commits on Feb 29, 2024

• pull trunk main

  VicTrqt

  committed
  2bbfba4

Commits on Mar 1, 2024

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

  Show description for f61f72d
  VicTrqt

  committed
  f61f72d

Commits on Mar 12, 2024

• pull trunk main

  VicTrqt

  committed
  ed197c3

• linting

  VicTrqt

  committed
  293cabd

Commits on Mar 14, 2024

• pull origin abinit_workflows

  VicTrqt

  committed
  d1a0e3c

• clean pull origin abinit_workflows

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  ccfe34f

Commits on Mar 25, 2024

• begin update

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  committed
  ea0686d

Commits on Apr 9, 2024

• pull trunk main

  VicTrqt

  committed
  1406f8a

Commits on Apr 11, 2024

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

  VicTrqt

  committed
  528c7a2

• linting

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  committed
  76f831e

• pull trunk main

  VicTrqt

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  6f44b93

• include pseudos in schemas input field + linting

  VicTrqt

  committed
  d512411

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

  Show description for 5fe421c
  VicTrqt

  committed
  5fe421c

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

  Show description for aeee107
  VicTrqt

  committed
  aeee107

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

  Show description for 4e5597a
  VicTrqt

  committed
  4e5597a

Commits on Apr 12, 2024

• add test DdkMaker

  VicTrqt

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  461f3ad

• remove useless testing tol

  VicTrqt

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  b95465b

• modif prev_outputs test_response

  VicTrqt

  committed
  d8ada74

• add test DdeMaker

  VicTrqt

  committed
  3b95eb2

Commits on Apr 17, 2024

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

  Show description for a5c5d0d
  VicTrqt

  committed
  a5c5d0d

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

  VicTrqt

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  a3e3809

Commits on Apr 18, 2024

• remove testing tol

  VicTrqt

  committed
  362b135

Commits on Jun 24, 2024

• remove restart_from for mrgddb job

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  94ef40f

• remove critical events for mrgddb

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  258b9d9

• simplify mrgddb resolve_dep_exts and merge MrgddbSetGenerator into MrgddbInputGenerator

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  19e1c5f

• turn shg classmethod into subclass

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  5297c3b

• check consistency DDK, DDE, DTE, Mrgddb

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  01a0ac9

Commits on Jun 25, 2024

• add check for output None

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  861f6d2

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

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  40014fc

Commits on Jun 26, 2024

• create generic run_rf

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  8c9b64c

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

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  e7e350b

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

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  9f2a69f

• add testing possibility

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  b39fc29

• debug

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  4fd27c3

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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  0a03331

• linting

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  bfda61a

Commits on Jul 1, 2024

• linting

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  55c5dd6

Commits on Jul 16, 2024

• fix test ddk and dde to handle prev_outputs as gz

  VicTrqt

  committed
  8c96fb3

Commits on Jul 17, 2024

• tests dte and mrgddb + modif flatten prev_outputs mrgddb

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  fd54870

• add tests anaddb

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  8c49db9

Commits on Jul 22, 2024

• store DDB + add LDA PSP

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  96f8674

• store _POT files

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  5a11071

• save _POT is optional

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Commits on Jul 23, 2024

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

  VicTrqt

  committed
  1d2e8fd

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

  Show description for b1a93bc
  VicTrqt

  committed
  b1a93bc

• linting

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  22025bf

• linting

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Commits on Jul 24, 2024

• add TODO

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  ad68670

Commits on Jul 29, 2024

• change output of Flow to allow gzip/del files

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  1149895

Commits on Jul 30, 2024

• add del_gzip job + ScfConvergenceWarning for Ddk for unconverged case

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  0277c8f

• fix del_gzip

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  8726768

• linting

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  631341e

Commits on Jul 31, 2024

• review Guido PR

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  42038ce

• address some comments of Guido

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  ded305a

• address gpetretto's review

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  f1c7abf

• add dir of del_gzip_files to zip

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  9ab1b23

Commits on Aug 2, 2024

• fix del_gzip_files

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  69a3b26

• fix dfpt flow ddk append_name

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  f2f315d

• fix dfpt flow ddk append_name

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  6d06014

• linting

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  a7db2ee

Commits on Aug 8, 2024

• stop_jobflow for ResponseMaker

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  03b62fa

Commits on Aug 26, 2024

• fix files_to_store, strip_hostname, mrgddb_report

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  committed
  e51bde7

Commits on Sep 17, 2024

• linting

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  committed
  00590dd

• fix stop_jobflow_on_failure

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  103038d

Commits on Sep 18, 2024

• fix del_gzip_files bc strip_hostname

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  1fb11a8

Commits on Sep 20, 2024

• fix

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  9599178

Commits on Sep 23, 2024

• fix name ddk job in dfpt flow

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  a8808b1

Commits on Sep 30, 2024

• pull trunk main + fix linting

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  committed
  ed853c8

Commits on Oct 1, 2024

• fix run_mrgddb and run_anaddb + AbinitPseudoDoc

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  6a49091

• use iterflow to clean flow

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  e9df035

• fix cleaning function

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  3055638

Commits on Oct 2, 2024

• history_dirs in AbinitTaskDoc + fix clean_flow

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  2469f1a

• allow parallelization for anaddb

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  ce55074

• remove some comments

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  846d3aa

• remove some comments

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  3a90dce

• merge review PR

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  4a704f1

Commits on Oct 3, 2024

• fix check 1DEN files ext

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  committed
  52f1a1f

• Merge branch 'abinit_workflows_dfpt_shg_new_review-PR' into abinit_workflows_dfpt_shg_new

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  VicTrqt

  committed
  ae91bf1

Commits on Oct 4, 2024

• add test flows dfpt shg

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  committed
  7ac2662

• Merge branch 'abinit_workflows_dfpt_shg_new_review-PR' into abinit_workflows_dfpt_shg_new

  Show description for f4ce054
  VicTrqt

  committed
  f4ce054

• add test flow shg

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  committed
  b110095

• Merge branch 'abinit_workflows_dfpt_shg_new_review-PR' into abinit_workflows_dfpt_shg_new

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  committed
  05d1884

Commits on Oct 10, 2024

• fix comments

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  committed
  078e3b1

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

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  VicTrqt

  committed
  bc95b4a

• remove unconventional tests

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  committed
  8a12e54

Commits on Nov 26, 2024

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

  Show description for 11fc0ea
  VicTrqt

  committed
  11fc0ea

• tmp abipy github requirement

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  bd336d5

• linting

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  38073cd

• linting

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  f532d27

• fix test generate_dte_perts abipy manager

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  4bbda09

• install abinit in env pytest

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  9832136

• add skip to dfpt test

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