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Perf: accelerate feature_to_block with torch_scatter (#302) Container #290: Commit 00973af pushed by floatingCatty
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feat(postprocess): Add functionality to export system data for Pardis… Container #289: Commit b725383 pushed by QG-phy
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feat: basis transfer from small basis to larger ones by finetuning on… Container #288: Commit bf559dd pushed by QG-phy
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Feat: Add new unifined postprocess class to handle DeePTB model. (#301) Container #287: Commit a36c37d pushed by QG-phy
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remove useless module of negf and v1 code (#304) Container #286: Commit 7e55619 pushed by QG-phy
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feat(postprocess): add overlap override support in ElecStruCal (#303) Container #285: Commit 0462448 pushed by QG-phy
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Added model export functionality to convert trained models to Wannier… Container #284: Commit 5f0f614 pushed by QG-phy
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feat(kpoints): add time symmetry reduction with correct weights (#272) Container #283: Commit 08db089 pushed by QG-phy
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Update_example (#298) Container #282: Commit b1dc651 pushed by QG-phy
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SOC north (#297) Container #281: Commit 760323b pushed by QG-phy
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feat: refactor OPENMX orbital mapping constants (#296) Container #280: Commit 88b6c0a pushed by QG-phy
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build(deps): bump actions/setup-python from 5 to 6 (#274) Container #279: Commit 0103238 pushed by QG-phy
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build(deps): bump actions/checkout from 4 to 6 (#284) Container #278: Commit 748aa1b pushed by QG-phy
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refactor: reorganize imports and improve dataset builder logic in bui… Container #277: Commit adf591b pushed by QG-phy
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Convert PBC array to list format (#295) Container #276: Commit 124cd09 pushed by QG-phy
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refactor: Refactor trajectory data loading and improve the docstrings… Container #275: Commit 7ca9963 pushed by QG-phy
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feat: Support SOC for overlap, add --soc option in esk, add uniform_n… Container #274: Commit ed8b698 pushed by QG-phy
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Merge pull request #287 from AsymmetryChou/fix_ovp_np Container #273: Commit 84d18b8 pushed by AsymmetryChou
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Fix: fix AtomicData.py mask handling and ensure proper numpy arrays (… Container #272: Commit fd65c44 pushed by floatingCatty
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add jupyter to toml files (#283) Container #271: Commit bd6677a pushed by QG-phy
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change to UV for dependency management (#282) Container #270: Commit e777f1f pushed by QG-phy
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feat: Add dptbplas example (#281) Container #269: Commit 266b994 pushed by QG-phy
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make nintp large than 0 (#277) Container #268: Commit 3df7b08 pushed by floatingCatty
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fix the l=0 case Container #267: Commit 024a5fe pushed by floatingCatty
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Efficient Block-Diagonal Matrix Operations for Wigner D Computation (… Container #266: Commit 8664566 pushed by floatingCatty
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