Code

ruff fixes#184

Code

Merged

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

+83-81

Commits

Commits on Aug 5, 2024

• build against numpy2

  DanielYang59

  committed
  e02ec19

• Need confirm: remove setuptool upper pin

  DanielYang59

  committed
  d581717

Commits on Aug 9, 2024

• bump pymatgen version to support NP2

  DanielYang59

  committed
  110f4eb

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

  DanielYang59

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  9996c5d

• explicitly use weights_only False to avoid FutureWarning

  DanielYang59

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  1c74710

• use tem path in test

  DanielYang59

  committed
  6fa3755

Commits on Sep 10, 2024

• bump pymatgen to resolve np2 compatibility issue

  DanielYang59

  committed
  3023f84

Commits on Sep 11, 2024

• use int64

  DanielYang59

  committed
  6a4246d

• avoid release candidate for numpy build

  DanielYang59

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  62f3638

• Merge branch 'CederGroupHub:main' into numpy2

  DanielYang59

  authored
  cc1f833

• revert dtype change for pytorch

  DanielYang59

  committed
  d628068

• fix error type

  DanielYang59

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  d0c6b5b

• NEED CONFIRM: patch numpy random generator

  DanielYang59

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  b4f05c5

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

  DanielYang59

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  7f7d6b6

• use cython type

  DanielYang59

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  c70f804

• include numpy c header

  DanielYang59

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  1d0b153

• int64 might be better, intp is still platform dependent

  DanielYang59

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  4f044eb

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

  Show description for 45a1fd7
  janosh

  committed
  45a1fd7

• ruff fixes

  DanielYang59

  committed
  b8f6cfa

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

  Show description for e4ceb6a
  DanielYang59

  committed
  e4ceb6a

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

  DanielYang59

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  d00a425

• add --system arg to uv pip install

  DanielYang59

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  af86ce6

• merge uv install stage?

  DanielYang59

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  d7aaded

• fix typo in error message

  DanielYang59

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  47a77e0

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

  DanielYang59

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  570bfed

• raise error instead of systemexit when failure

  DanielYang59

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  ff8bf84

• make module level var all cap

  DanielYang59

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  1f40088

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

  Show description for b60f5e4
  DanielYang59

  committed
  b60f5e4

Commits on Sep 12, 2024

• let's see if any array is not int64

  DanielYang59

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  e53337e

• use setup-uv as Janosh suggested

  DanielYang59

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  1b84de4

• try to fix package install

  DanielYang59

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  59787a6

• NEED CONFIRM: drop python 3.9

  DanielYang59

  committed
  bda704b

• Revert "NEED CONFIRM: drop python 3.9"

  Show description for 4eed205
  DanielYang59

  committed
  4eed205

• use uv pip install for now

  DanielYang59

  committed
  1d1ec65

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

  DanielYang59

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  4cafef7

• fix more missing type changes

  DanielYang59

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  d1bf176

• revert changes to cygraph.pyx

  DanielYang59

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  107fb02

• revert changes related to np2

  DanielYang59

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  190d6e8

• revert more np2 related changes

  DanielYang59

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  c9e8e5f

• revert more np related changes

  DanielYang59

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  8875487

• pin pmg 24.8.9

  DanielYang59

  committed
  8c3ffa2

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

  Show description for aeb9053
  DanielYang59

  committed
  aeb9053