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test_pub_2.0.1#137

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QG-phy merged 13 commits intodevdeepmodeling/DeePTB:devfrom maindeepmodeling/DeePTB:mainCopy head branch name to clipboardApr 21, 2024

+6,985-328

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Commits on Apr 11, 2024

• Dev (#125)

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  QG-phy

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  205e582

• Update pyproject.toml

  QG-phy

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• Update pyproject.toml

  QG-phy

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Commits on Apr 12, 2024

• update mix.ep50.pth, mix.iter500.pth and train_config.json (#126)

  QG-phy

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Commits on Apr 14, 2024

• update h-BN example, ckpt and the related doc. (#127)

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  QG-phy

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Commits on Apr 15, 2024

• update run.py: (#128)

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  QG-phy

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  40a408c

• add E3 features (node/edge) to hamiltonian/density blocks (#129)

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  floatingCatty

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Commits on Apr 19, 2024

• update write block function in command line (#132)

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  floatingCatty

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• feat(dftb): add support sk params from dftb skf files . (#133)

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  QG-phy

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Commits on Apr 20, 2024

• Update SE2Aggregation class in se2.py to use the last 4 columns of x instead of the last 3 columns. Update _SE2Descriptor class in se2.py to set the flow parameter to "target_to_source". and add ra…

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Commits on Apr 21, 2024

• feat(command): add cskf command to collect the skfiles into a pth database (#134)

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  QG-phy

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  04670a6

• fix(se2): update the smooth function in getting env descriptor (#136)

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  QG-phy

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• Update version 2.0.1 in pyproject.toml

  QG-phy

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