torchnep 1.0.0__tar.gz

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Files changed (16) hide show
  1. torchnep-1.0.0/.gitignore +30 -0
  2. torchnep-1.0.0/LICENSE +674 -0
  3. torchnep-1.0.0/PKG-INFO +398 -0
  4. torchnep-1.0.0/README.md +372 -0
  5. torchnep-1.0.0/pyproject.toml +59 -0
  6. torchnep-1.0.0/torchnep/__init__.py +22 -0
  7. torchnep-1.0.0/torchnep/ase_calculator.py +196 -0
  8. torchnep-1.0.0/torchnep/constants.py +218 -0
  9. torchnep-1.0.0/torchnep/data.py +461 -0
  10. torchnep-1.0.0/torchnep/model.py +661 -0
  11. torchnep-1.0.0/torchnep/neighbor.py +203 -0
  12. torchnep-1.0.0/torchnep/nep.py +734 -0
  13. torchnep-1.0.0/torchnep/ops.py +1211 -0
  14. torchnep-1.0.0/torchnep/predict.py +693 -0
  15. torchnep-1.0.0/torchnep/train.py +1669 -0
  16. torchnep-1.0.0/torchnep/train_sharded.py +1028 -0
torchnep-1.0.0/.gitignore ADDED
@@ -0,0 +1,30 @@
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+ \.cproject
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+ \.project
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+ \.idea
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+ core
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+
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+ src/.vscode/*
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+ src/*/*.obj
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+ src/*/*.o
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+ src/gpumd*
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+ src/nep*
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+ src/gnep*
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+
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+ .history
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+ .vscode
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+ .DS_Store
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+ *~
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+ local
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+ public
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+ public.*
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+ \#*
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+
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+ /nep
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+ /*build*/
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+ /gpumd*
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+ /gnep
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+
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+ __pycache__/
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+ */__pycache__/
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+ README.gnep.md
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+ push-to-both.sh