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Commits on Aug 6, 2024

• Update inputDict of MACEForce (#86)

  JMorado

  authored
  c68fcbd

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Commits on Jun 6, 2024

• Updated version number to 1.2 (#83)

  peastman

  authored
  2d0fcef

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Commits on May 11, 2024

• Added removeCMMotion argument to createSystem (#80)

  JMorado

  authored
  185b444

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Commits on May 4, 2024

• Fixed error in periodic boundary conditions when using TorchANI (#78)

  peastman

  authored
  61b08a8

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Commits on Apr 11, 2024

• Created entry point for registering potentials (#75)

  peastman

  authored
  688b1fc

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Commits on Apr 9, 2024

• Update README.md (#74)

  JMorado

  authored
  df00239

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Commits on Mar 5, 2024

• Documentation fixes and README.md update for MACE (#72)

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  JMorado

  authored
  67feb6b

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Commits on Mar 4, 2024

• Add MACE model support (#61)

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  sef43

  and

  JMorado

  authored
  4cc85f4

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• Merge pull request #70 from openmm/RaulPPelaez-patch-1

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  RaulPPelaez

  authored
  3ca70f0

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Commits on Mar 1, 2024

• #61 Removed need for file saving in ANIPotentialImpl (#71)

  JMorado

  authored
  90984d5

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Commits on Feb 29, 2024

• Update README.md

  RaulPPelaez

  authored
  3adb2b9

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• Merge pull request #65 from sef43/main

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  RaulPPelaez

  authored
  305597f

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• Change sef43 references to openmm

  RaulPPelaez

  committed
  954cf80

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Commits on Feb 7, 2024

• Included CMAPTorsionForce removal from ML Region (#68) (#69)

  JMorado

  authored
  09be77f

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Commits on Nov 8, 2023

• update workflow

  sef43

  committed
  c588a99

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• update conf and workflow

  sef43

  committed
  d2a9602

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Commits on Nov 3, 2023

• fix versions link

  sef43

  committed
  1551d20

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• add docs

  sef43

  committed
  393675c

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Commits on Aug 21, 2023

• Updated version number to 1.1 (#58)

  peastman

  authored
  bc414b4

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Commits on Aug 20, 2023

• Fixed indexing error creating mixed system (#56)

  peastman

  authored
  0a1da83

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Commits on Mar 23, 2023

• Added modelIndex option (#51)

  peastman

  authored
  d5120bd

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Commits on Feb 4, 2023

• Added installation instructions to README (#49)

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  peastman

  authored
  c3d8c28

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Commits on Oct 13, 2022

• Fixed error in test case (#41)

  peastman

  authored
  d2749a6

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Commits on Jul 1, 2022

• support nnpops with expanded tests (#35)

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  dominicrufa

  authored
  5b577c2

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Commits on Jun 27, 2022

• Merge pull request #34 from peastman/periodic

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  peastman

  authored
  f19d746

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Commits on Jun 23, 2022

• createSystem() sets periodic box vectors from topology

  peastman

  committed
  09a5bf1

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Commits on Jun 8, 2022

• Merge pull request #29 from peastman/readme

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  peastman

  authored
  4a68b85

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• Added hyphens

  peastman

  committed
  9088dfa

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Commits on Jun 7, 2022

• First version of README

  peastman

  committed
  3af3219

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Commits on May 23, 2022

• Merge pull request #28 from peastman/parameter

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  peastman

  authored
  1b5e75a

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Commits on May 20, 2022

• Register species and pbc as parameters

  peastman

  committed
  531b410

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Commits on Feb 21, 2022

• Merge pull request #24 from peastman/interpolate

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  peastman

  authored
  28b4fad

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Commits on Feb 17, 2022

• Allow interpolating between ML and MM potentials

  peastman

  committed
  179adb1

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Commits on Mar 18, 2021

• Merge pull request #8 from peastman/float

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  peastman

  authored
  4f05466

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Commits on Mar 17, 2021

• Convert inputs to single precision

  peastman

  committed
  438862e

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