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Support large dataset preprocessing#452

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chiang-yuan wants to merge 31 commits intoACEsuit:developACEsuit/mace:developfrom chiang-yuan:dev/large-datasetchiang-yuan/mace:dev/large-datasetCopy head branch name to clipboard

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Commits on Jun 6, 2024

• add preprocess_data_mpi.py

  chiang-yuan

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  8e7bdd7

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• move import to top

  chiang-yuan

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  252df53

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Commits on Jun 7, 2024

• fix chunkify, broadcast over ranks

  chiang-yuan

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Commits on Jun 11, 2024

• cure dead rank, first successful parallel read

  chiang-yuan

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Commits on Jun 12, 2024

• bugfix: printing only for rank 0

  chiang-yuan

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Commits on Jul 2, 2024

• bugfix: printing only for rank 0

  chiang-yuan

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• remove n_atoms factor

  

  JPDarby

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  chiang-yuan

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• updated tests

  

  James Darby

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  chiang-yuan

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• fix preprocess data local error

  

  ilyes319

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  chiang-yuan

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• fix mace_off float32 finetuning

  

  ilyes319

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  chiang-yuan

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• change numpy<2.0 in setup.cfg

  

  ilyes319

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  chiang-yuan

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• fix import sort and linting

  

  ilyes319

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  chiang-yuan

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• fix universal loss stress by default

  

  ilyes319

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  chiang-yuan

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• add wandb_dir in argparser, changed wandb directory related parts

  

  Zekun Lou

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  chiang-yuan

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• initial

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  RokasEl

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  chiang-yuan

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• change tempdir to tempfile to be consistent with other tests

  

  RokasEl

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  chiang-yuan

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• Bump Actions versions

  

  ElliottKasoar

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  chiang-yuan

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• Add initial release workflow

  

  ElliottKasoar

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  chiang-yuan

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• Add template for DOI badge

  

  ElliottKasoar

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  chiang-yuan

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• upade the readme installation instructions

  

  ilyes319

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  chiang-yuan

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• formatting in the readme installation

  

  ilyes319

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  chiang-yuan

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• add more details on the GPU cuda installation

  

  ilyes319

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  chiang-yuan

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• remove DOI from badge

  

  ilyes319

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  chiang-yuan

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• add finetuning to readme TOC

  

  ilyes319

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  chiang-yuan

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• add support for hessian in calculator

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  2 peopleauthored and

  chiang-yuan

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• fix torchscript compilation for hessian

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  2 peopleauthored and

  chiang-yuan

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• prepare the model for hessian

  

  ilyes319

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  chiang-yuan

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• fix compilation hessian

  

  ilyes319

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  chiang-yuan

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• clean up hessian

  

  ilyes319

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  chiang-yuan

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• add fullgraph option in compilation

  

  ilyes319

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  chiang-yuan

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• BUG: one-atom configs not marked with IsolatedAtom config_type were also being filtered out

  

  jameskermode

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  chiang-yuan

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