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0.6.1 Release#442

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Linux-cpp-lisp merged 32 commits intomainmir-group/nequip:mainfrom developmir-group/nequip:developCopy head branch name to clipboardJul 9, 2024

+520-123

Commits

Commits on May 11, 2024

• use index_select

  Linux-cpp-lisp

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Commits on Jun 9, 2024

• Avoid unnecessary e3nn-related JIT warning

  kavanase

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Commits on Jun 21, 2024

• Cartesian tensors and entry point extension registration

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• Vesin neighborlist support

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Commits on Jun 22, 2024

• Only attempt restart when trainer.pth present, not if folder exists (e.g. if training crashed during first epoch, during data loading (due to memory...), hitting walltime etc before model saved)

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• Likely resolve #431

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Commits on Jun 24, 2024

• Update pre-commit config, flake8 no longer on gitlab

  kavanase

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• Allow n_train and n_val to be set as percentages, and add tests

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• Pre-commit formatting

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• Add example percentage setting to full.yaml

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• Update changelog

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Commits on Jun 27, 2024

• Update nequip/train/trainer.py

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• Alby review

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• Merge remote-tracking branch 'origin/main'

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• Revert "Avoid unnecessary e3nn-related JIT warning" (be22479), fixed upstream by @Linux-cpp-lisp in e3nn/e3nn#437

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• Merge branch 'develop' into main

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• Update lint.yaml to latest versions

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• Merge remote-tracking branch 'origin/main'

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Commits on Jun 29, 2024

• fix version check

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• Fix performance warning

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Commits on Jul 1, 2024

• fewer spurious failures

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• take FLOAT_TOLERANCE from nequip, not e3nn

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• relax tolerance for F64

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Commits on Jul 2, 2024

• Clear previous run folder and warn if no model present

  kavanase

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• Update nequip/train/trainer.py

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• Check n_train/n_val are at least 1 and add error if not

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• Merge remote-tracking branch 'origin/main'

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• Update trainer tests; don't duplicate trainer setup, and also test some more combos via pytest parametrize

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• Merge pull request #438 from kavanase/main

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Commits on Jul 9, 2024

• prepare for 0.6.1 release

  cw-tan

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• fix torch-numpy dependency in github workflows

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• Update github workflows

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