Code

Integration of OpenMM#87

Code

Merged

juraskov merged 23 commits intoduartegroup:mainduartegroup/mlp-train:mainfrom JMorado:openmm-featuresJMorado/mlp-train:openmm-featuresCopy head branch name to clipboardApr 8, 2024

+609-153

Commits

Commits on Mar 8, 2024

• Miscellaneous fixes

  JMorado

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  8c9981c

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• Updated environment_mace.yml

  JMorado

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  1f88323

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• Refactored md_openmm.py

  JMorado

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Commits on Mar 25, 2024

• Added quotes to type hints

  JMorado

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  c573cc5

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• Fixed issues with pre-commit hooks

  JMorado

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  45845ed

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• Added option to select OpenMM Platform to use

  JMorado

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  5e532b7

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• Decorated _run_mlp_md_openmm so that it runs in a temp dir

  JMorado

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  75d04e9

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• Added restart of OpenMM simulation

  JMorado

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  5c8912d

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• Added quotes to type hints

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Commits on Apr 2, 2024

• Removed packages from the dependencies to avoid conflicting builds

  JMorado

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  ff4a503

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• Remove CUDA from available_platform is a GPU is not available

  JMorado

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  a308887

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• Fixed foreach argument (pytorch/pytorch#110940)

  JMorado

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  236c21c

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• Ruff fixes

  JMorado

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  93fabdc

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• Merge branch 'main' into openmm-features

  JMorado

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  3aa6374

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Commits on Apr 3, 2024

• Updated README.md

  JMorado

  committed
  801bdaf

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• Updated md_openmm

  JMorado

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  cca9c12

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• Added OpenMM tests

  JMorado

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  854ac3f

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• Skip tests that start with 'test_openmm' for the GAP CI run

  JMorado

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  9e3f29d

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Commits on Apr 8, 2024

• Added checks to AL settings before it starts

  JMorado

  committed
  2e19e66

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• Merge branch 'openmm-features' of https://github.com/JMorado/mlp-train into openmm-features

  JMorado

  committed
  05ef6c7

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• Added checks to ensure only MACE can be used when using OpenMM

  JMorado

  committed
  1508641

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• Ruff linting

  JMorado

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  d8ffcee

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• Merge branch 'main' into openmm-features

  JMorado

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  fb54bd1

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