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Commits on Jul 4, 2025

• Merge remote-tracking branch 'upstream/main'

  timduignan

  committed
  08bdaf5

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• Update NaCl examples to use orb-v3 and streamline dependencies

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  timduignan

  committed
  bbac088

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Commits on Apr 30, 2025

• update publishing mechanism to not use poetry (#94)

  DeNeutoy

  authored
  718f329

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Commits on Apr 29, 2025

• Fix cuML OOM issue (#93)

  vsimkus

  authored
  dad9b14

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Commits on Apr 28, 2025

• force fp64 in brute force edge construction (#91)

  DeNeutoy

  authored
  ef1808a

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Commits on Apr 24, 2025

• don't squash singleton dims in calc (#89)

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  DeNeutoy

  authored
  c87438b

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Commits on Apr 14, 2025

• Docker image (#86)

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  3 peopleauthored
  a9c8c81

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• fix missing model url (#85)

  DeNeutoy

  authored
  3530472

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• add readme example for confidences (#84)

  DeNeutoy

  authored
  b62d576

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Commits on Apr 10, 2025

• Featurization fixes and a speed benchmarking script (#81)

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  benrhodes26

  and

  ben rhodes

  authored
  2079db2

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• Merge changes from upstream repository

  timduignan

  committed
  33a26c4

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• Resolve merge conflict by using upstream version

  timduignan

  committed
  1bc6d84

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Commits on Apr 9, 2025

• Pinned dm-tree package due to MacOS compilation issues (#78)

  vsimkus

  authored
  b68f12a

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• Update readme (#77)

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  benrhodes26

  and

  ben rhodes

  authored
  79769de

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Commits on Apr 8, 2025

• Fix calculator naming for conservative models with no direct heads (#76)

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  DeNeutoy

  authored
  ea303c4

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• update readme for v3 (#75)

  DeNeutoy

  authored
  3753705

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Commits on Apr 6, 2025

• Switch from GraphRegressor to DirectForcefieldRegressor (#74)

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  3 peopleauthored
  3e95808

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Commits on Mar 20, 2025

• Update v3 cuml (#70)

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  DeNeutoy

  and

  vsimkus

  authored
  637a98d

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• Update conservative model for V3 (#68)

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  DeNeutoy

  authored
  021dc7b

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Commits on Mar 5, 2025

• Fixing time printing bug

  timduignan

  committed
  cbbfa62

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• Fix syntax error in ORBCalculator init method and maintain bonding graph functionality

  timduignan

  committed
  f1660ea

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• Merged calculator.py while keeping return_bonding_graph

  timduignan

  committed
  ff8ba92

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Commits on Feb 27, 2025

• Update public repo from private (#61)

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  vsimkus

  authored
  2ccc0e2

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Commits on Feb 11, 2025

• Added new files

  timduignan

  committed
  ef8298d

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Commits on Feb 4, 2025

• added azure model card and examples (#56)

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  Arthurhussey

  and

  Arthur Hussey

  authored
  9c7d586

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Commits on Feb 3, 2025

• correct ordering of properties (#55)

  DeNeutoy

  authored
  9801090

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Commits on Jan 24, 2025

• Created using Colab

  timduignan

  committed
  92e379c

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Commits on Jan 21, 2025

• Colab for MD (#51)

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  timduignan

  authored
  7e9d054

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Commits on Jan 20, 2025

• Adding colab guide

  timduignan

  committed
  965ed09

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• A Colab tutorial on running MD simulations with Orb

  timduignan

  committed
  1a9669e

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Commits on Jan 16, 2025

• Feature/md tutorial (#49)

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  timduignan

  authored
  3c79a26

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Commits on Jan 15, 2025

• fix: mark the return type as `GraphRegressor` instead of `torch.nn.Module` (#50)

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  caic99

  authored
  b6746b0

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Commits on Jan 13, 2025

• fixed marketplace product id (#48)

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  Arthurhussey

  and

  Arthur Hussey

  authored
  6847b1c

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Commits on Jan 10, 2025

• added eol announcement (#47)

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  Arthurhussey

  and

  Arthur Hussey

  authored
  4f9199a

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• replace torch.cuda.amp.autocast -> torch.autocast (#43)

  BenedictIrwin

  authored
  3571dcb

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