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Feat: Add DeepMD MLFF support#999

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MoseyQAQ wants to merge 18 commits intomaterialsproject:mainmaterialsproject/atomate2:mainfrom MoseyQAQ:deep_potentialMoseyQAQ/atomate2:deep_potentialCopy head branch name to clipboard

+126-6

Commits

Commits on Sep 29, 2024

• interfaced with deepmd

  MoseyQAQ

  committed
  f36c6e6

• update testcase

  MoseyQAQ

  committed
  c40b419

• Merge branch 'main' into deep_potential

  MoseyQAQ

  authored
  77d9a73

Commits on Sep 30, 2024

• update deepmd-kit dep

  MoseyQAQ

  committed
  f73e1dd

Commits on Oct 3, 2024

• Merge branch 'main' into deep_potential

  JaGeo

  authored
  5a0a769

• Merge branch 'materialsproject:main' into deep_potential

  MoseyQAQ

  authored
  3e6c85a

Commits on Oct 4, 2024

• remove concrete implementations, improve unittests

  MoseyQAQ

  committed
  707458c

• update unittests

  MoseyQAQ

  committed
  5c60b88

• fix MD test

  MoseyQAQ

  committed
  1026a7f

Commits on Oct 5, 2024

• download from github, fix typo

  MoseyQAQ

  committed
  4c9d459

• use urllib.request

  MoseyQAQ

  committed
  a7d0345

• change MACE default download url

  MoseyQAQ

  committed
  5d4faa5

• update MACE forcefield utils

  MoseyQAQ

  committed
  b012a93

• import issue fix

  MoseyQAQ

  committed
  dff1030

Commits on Oct 7, 2024

• Merge branch 'main' into deep_potential

  MoseyQAQ

  authored
  487feb0

• update MACE test

  MoseyQAQ

  committed
  3421558

Commits on Nov 14, 2024

• Merge branch 'main' into deep_potential

  janosh

  authored
  7c5ca31

Commits on Nov 15, 2024

• fix typo in get_supercell_size tests: orhtorhombic

  janosh

  committed
  f659079