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Commits on Sep 9, 2024

• Workflow for Quasi-harmonic approximation (forcefields and VASP) (#903)

  JaGeo

  committedSep 9, 2024
  f1894c1

Commits on Aug 24, 2024

• Anharmonicity Quantification workflow (#901)

  

  3 peoplecommittedAug 24, 2024
  49d1c1d

Commits on Aug 20, 2024

• bump ruff + auto-fixes

  janosh

  committedAug 20, 2024
  1ebc9a7

• Fix MPID assignment in electrode workflow (#956)

  esoteric-ephemera

  committedAug 20, 2024
  7c74022

Commits on Aug 7, 2024

• ruff fixes (#946)

  janosh

  committedAug 7, 2024
  8d57884

Commits on Jul 31, 2024

• Add workflow to compute Gruneisen parameters (#752)

  

  3 peoplecommittedJul 31, 2024
  9c84108

Commits on Jul 30, 2024

• Transition to pymatgen VASP input sets (#854)

  

  esoteric-ephemera

  and

  janosh

  committedJul 30, 2024
  fad9396

Commits on Jul 29, 2024

• Add SevenNetRelaxMaker + SevenNetStaticMaker to force field jobs (#918)

  janosh

  committedJul 29, 2024
  c5b45b7

Commits on Jul 18, 2024

• Defect: Allow bulk SC calculation to be skipped. (#742)

  

  jmmshn

  and

  utf

  committedJul 18, 2024
  7b719e5

• Added NEP MLIP relax, static, and MD makers (#893)

  

  naik-aakash

  and

  QuantumChemist

  committedJul 18, 2024
  1118986

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

  

  utf

  committedJul 18, 2024
  58f8b9a

• Update precommit

  

  utf

  committedJul 18, 2024
  8a9b2fc

• Tutorial for blob storage with test (#776)

  

  jmmshn

  and

  utf

  committedJul 18, 2024
  42cae12

• Add elastic workflow for FHI-aims (#871)

  tpurcell90

  committedJul 18, 2024
  aaa1f7b

Commits on Jul 16, 2024

• Equation of State workflow for FHI-aims (#889)

  

  ansobolev

  and

  janosh

  committedJul 16, 2024
  0817ede

Commits on Jul 10, 2024

• Add possibility to use your own M3GNet potential (#911)

  QuantumChemist

  committedJul 10, 2024
  d30890f

Commits on Jun 22, 2024

• ruff fixes (#894)

  janosh

  committedJun 22, 2024
  40bfecd

Commits on Jun 5, 2024

• Add test for supercell matrix creation in phonon workflow (#873)

  JaGeo

  committedJun 5, 2024
  cda583b

Commits on May 29, 2024

• Handling failures in elastic flow (#861)

  gpetretto

  committedMay 29, 2024
  a5e502f

Commits on May 15, 2024

• fix typos

  janosh

  committedMay 15, 2024
  e84f1fa

Commits on May 14, 2024

• Fix TrajectoryObserver.to_ase_trajectory return type (#852)

  janosh

  committedMay 14, 2024
  832fdbe

Commits on May 11, 2024

• CI add repository_dispatch event for pymatgen_ci_trigger (#835)

  janosh

  committedMay 11, 2024
  313f809

• from_... class methods now return typing_extensions.Self (#840)

  janosh

  committedMay 11, 2024
  df7c769

• Add magnetic orderings workflow (#432)

  

  3 peoplecommittedMay 11, 2024
  3b550be

• clean up test_lobster_task_document

  janosh

  committedMay 11, 2024
  015987f

• Update LobsterTaskDoc (#723)

  

  3 peoplecommittedMay 11, 2024
  ae3d0d6

Commits on May 10, 2024

• Turn ForceFieldRelaxMaker._calculator method into calculator property (#839)

  janosh

  committedMay 10, 2024
  6b9d8bb

Commits on May 3, 2024

• Add missing calculator_kwargs and remove outdated model/model_kwargs in ForceFieldRelaxMaker doc strings (#830)

  janosh

  committedMay 3, 2024
  7e22064

Commits on Apr 26, 2024

• Add fix_symmetry: bool = False option to forcefield relax makers (#789)

  

  JonathanSchmidt1

  and

  janosh

  committedApr 26, 2024
  782abc1

Commits on Apr 25, 2024

• Simplify phonon get_supercell_size() and test clean up (#783)

  janosh

  committedApr 25, 2024
  e408beb

Commits on Apr 10, 2024

• Remove abinit __all__ module star exports (#804)

  janosh

  committedApr 10, 2024
  f25693d

Commits on Apr 8, 2024

• Abinit workflows: static, non-scf and relaxation. (#183)

  

  3 peoplecommittedApr 8, 2024
  f26b43b

Commits on Apr 4, 2024

• Add flexible filename and extension to phonon new_plotter (#792)

  

  QuantumChemist

  and

  janosh

  committedApr 4, 2024
  1e5ee50

• Add dir_name to ForceFieldMaker and **task_document_kwargs to from_ase_compatible_result (#791)

  

  QuantumChemist

  and

  janosh

  committedApr 4, 2024
  c831245

Commits on Apr 3, 2024

• Forcefield molecular dynamics and forcefield refactor (#722)

  

  4 peoplecommittedApr 3, 2024
  2687443

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