Code

Feat: add ZBL weighted DP model#3210

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wanghan-iapcm merged 111 commits intodeepmodeling:develdeepmodeling/deepmd-kit:develfrom anyangml:develanyangml/deepmd-kit:develCopy head branch name to clipboardFeb 8, 2024

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Commits on Jan 28, 2024

• feat: add pair table model to pytorch

  

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• fix: typo

  

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• Merge branch 'devel' into devel

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• fix: update ruct extrapolation

  

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• fix: update allclose precision

  

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Commits on Jan 29, 2024

• Merge branch 'devel' into devel

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• chore: refactor common method to PairTab

  

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• fix: update unit tests

  

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• fix: revert padding zero mask change

  

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Commits on Jan 30, 2024

• Merge branch 'devel' into devel

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• Merge branch 'devel' into devel

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• feat: redo extrapolation with cubic spline for smoothness

  

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• chore: refactor _make_data in PairTab

  

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• chore: move file

  

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• Merge branch 'devel' into devel

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Commits on Jan 31, 2024

• Merge branch 'devel' into devel

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• chore: refactor extrapolation code

  

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• Merge branch 'devel' into devel

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Commits on Feb 1, 2024

• feat: add zbl weighted model

  

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• Merge branch 'deepmodeling:devel' into devel

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Commits on Feb 2, 2024

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• fix: linear model

  

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• fix: import

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• Merge branch 'devel' into devel

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• feat: add weight calculation and tests

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• feat: add numpy implementation

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• feat: add numpy implementation

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• fix: overwriting nlist bug

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• chore: rename variables

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• chore: refactor code to add general linear model

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• chore: refactor

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• chore: refactor code

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• feat: add model wrapper

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Commits on Feb 6, 2024

• fix: distinguish type nlist

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• chore: merge conflict

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• Merge branch 'devel' into devel

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• chore: remove print

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• feat: add UTs

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• feat: add UTs

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• fix: test zbl model

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• fix: test zbl model

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• support separate r_differentiable and c_differentiable (deepmodeling#3240)

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