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Add support for NequIP models#60

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sef43 wants to merge 46 commits intoopenmm:mainopenmm/openmm-ml:mainfrom sef43:nequipsef43/openmm-ml:nequipCopy head branch name to clipboard

+17,063-13

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Commits on Feb 15, 2023

• Add NequIP support, WIP

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  sef43

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• update links for colab

  sef43

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  e89729a

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• add example output

  sef43

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Commits on Feb 16, 2023

• Update NequIP MLP

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  Stephen Farr

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Commits on Feb 17, 2023

• fix links

  sef43

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  e8681cb

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Commits on Feb 20, 2023

• updated nequippotential

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  sef43

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• fix colab links

  sef43

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Commits on Feb 21, 2023

• Add NequIP README

  sef43

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Commits on Mar 15, 2023

• change neighborlist to a simple but correct version

  sef43

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Commits on Mar 17, 2023

• improve simple_nl code

  sef43

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Commits on Mar 22, 2023

• triclinic simple_nl

  sef43

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Commits on Oct 3, 2023

• Merge branch 'main' of github.com:sef43/openmm-ml into nequip

  sef43

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  404503e

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• update implementation

  sef43

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• cleanup files

  sef43

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• update readme

  sef43

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• update docstring

  sef43

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• run on gpu

  sef43

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Commits on Oct 4, 2023

• fix colab

  sef43

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  e0db0f9

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Commits on Apr 23, 2024

• Updated NequIP potential implementation

  JMorado

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• Updated examples

  JMorado

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• Updated docstrings

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• Removed utils.py (simple_nl)

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• Fixed PBC

  JMorado

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Commits on Apr 24, 2024

• Added NequIP tests, updated MLPotential tests, and restructured tests directory

  JMorado

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• Changed friction coefficient value in examples

  JMorado

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• Merge branch 'main' into nequip

  JMorado

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  8c30bb2

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• Updated nequip test

  JMorado

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  a17b9c5

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• Removed precision parameter

  JMorado

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• Updated pip command

  JMorado

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• Updated README files

  JMorado

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• Revert "Removed precision parameter"

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  JMorado

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• Precision parameter update

  JMorado

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• Minor updates

  JMorado

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Commits on Apr 29, 2024

• Updated README

  JMorado

  committed
  4b5d349

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• Added NequIP entrypoint

  JMorado

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• Removed registerImplFactory

  JMorado

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Commits on May 3, 2024

• Recreate inputDict each time to prevent issues if it gets modified

  JMorado

  committed
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• Updated examples

  JMorado

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Commits on May 7, 2024

• Merge branch 'openmm:main' into nequip

  JMorado

  authored
  fdd8cf0

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• Updated dosctrings

  JMorado

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  cdedeb0

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Commits on May 8, 2024

• Fixes to NequIP interface

  JMorado

  committed
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Commits on May 14, 2024

• Fixed forces output for hybrid ML/MM simulations. Padded forces must be returned.

  JMorado

  committed
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• Updated toluene-explicit files

  JMorado

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• Avoid changing the positions dtype to prevent any decrease in precision

  JMorado

  committed
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• Avoid changing the cell dtype to prevent any decrease in precision due to downcasting to the model's dtype

  JMorado

  committed
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• Updated references to pip package

  JMorado

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