Code

ruff fixes#184

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janosh merged 42 commits intoCederGroupHub:mainCederGroupHub/chgnet:mainfrom DanielYang59:numpy2DanielYang59/chgnet:numpy2Copy head branch name to clipboardSep 12, 2024

+83-81

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Commits on Aug 5, 2024

• build against numpy2

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• Need confirm: remove setuptool upper pin

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Commits on Aug 9, 2024

• bump pymatgen version to support NP2

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• include wandb into test dependency as it's required by test_trainer

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• explicitly use weights_only False to avoid FutureWarning

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• use tem path in test

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Commits on Sep 10, 2024

• bump pymatgen to resolve np2 compatibility issue

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Commits on Sep 11, 2024

• use int64

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• avoid release candidate for numpy build

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• Merge branch 'CederGroupHub:main' into numpy2

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• revert dtype change for pytorch

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• fix error type

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• NEED CONFIRM: patch numpy random generator

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• pip install on win IS SLOW, do something while waiting

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• use cython type

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• include numpy c header

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• int64 might be better, intp is still platform dependent

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• maybe fix setup.py ModuleNotFoundError: No module named 'numpy'

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• ruff fixes

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• Revert "maybe fix setup.py ModuleNotFoundError: No module named 'numpy'"

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• I don't think we need to manually install build deps, hoping I'm not wrong

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• add --system arg to uv pip install

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• merge uv install stage?

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• fix typo in error message

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• NEED CONFIRM: use torch.int32 over int for torch tensor

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• raise error instead of systemexit when failure

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• make module level var all cap

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• fix: /Users/runner/work/chgnet/chgnet/chgnet/model/dynamics.py:297: DeprecationWarning: Use FrechetCellFilter for better convergence w.r.t. cell variables.

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Commits on Sep 12, 2024

• let's see if any array is not int64

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• use setup-uv as Janosh suggested

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• try to fix package install

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• NEED CONFIRM: drop python 3.9

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• Revert "NEED CONFIRM: drop python 3.9"

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• use uv pip install for now

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• revert to traditional uv pip install for now as setup-uv doesn't have permission for some reason

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• fix more missing type changes

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• revert changes to cygraph.pyx

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• revert changes related to np2

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• revert more np2 related changes

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• revert more np related changes

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• pin pmg 24.8.9

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• Revert "fix: /Users/runner/work/chgnet/chgnet/chgnet/model/dynamics.py:297: DeprecationWarning: Use FrechetCellFilter for better convergence w.r.t. cell variables."

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