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Commits on Aug 22, 2025

• Remove temporary demo files and finalize implementation

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• Add comprehensive tests, documentation and demo for efficient frame reading

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• Implement efficient trajectory frame reading for LAMMPS dump files

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• Initial plan

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Commits on Aug 21, 2025

• feat: support virial in qe/traj (#859)

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Commits on Aug 13, 2025

• [pre-commit.ci] pre-commit autoupdate (#864)

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• chore(deps): bump actions/checkout from 4 to 5 (#865)

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Commits on Aug 8, 2025

• feat: scf convergence check in vasp .xml format. (#862)

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Commits on Aug 7, 2025

• merge master to devel (v0.2.25) (#863)

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Commits on Aug 6, 2025

• fix: raise runtime error when the vasp long ions per type bug is triggered (#861)

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  Han Wang

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Commits on Aug 5, 2025

• [pre-commit.ci] pre-commit autoupdate (#860)

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• CI(benchmark): run benchmark on codspeed-macro for wall time (#858)

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Commits on Aug 3, 2025

• merge devel to master and release 0.2.25 (#857)

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Commits on Aug 2, 2025

• fix: skip datatype registration warning for duplicate types (#856)

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Commits on Jul 31, 2025

• Handle custom data types in mixed systems (#855)

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• [pre-commit.ci] pre-commit autoupdate (#851)

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• abaucs/stru: add UT for the case of chaotic atomic species (#854)

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• Fix incorrect spin-element mapping in make_unlabeled_stru() for ABACUS STRU generation (#852)

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Commits on Jul 25, 2025

• [pre-commit.ci] pre-commit autoupdate (#848)

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Commits on Jul 17, 2025

• lammps: rotate cell to lower_triangle before writing to lammps (#842)

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Commits on Jul 16, 2025

• improve: ase try to get virials from different sources (#660)

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• [pre-commit.ci] pre-commit autoupdate (#847)

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Commits on Jul 8, 2025

• fix: issue 822 and 836 (#844)

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  Han Wang

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• [pre-commit.ci] pre-commit autoupdate (#845)

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Commits on Jul 4, 2025

• ABACUS: rotate to fit right hand rule when reading STRU (#841)

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Commits on Jul 3, 2025

• [pre-commit.ci] pre-commit autoupdate (#840)

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Commits on Jun 24, 2025

• [pre-commit.ci] pre-commit autoupdate (#830)

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• merge master to devel (v0.2.24) (#835)

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• docs: fix compatibility with jupyterlite-xeus v4 (#838)

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• CI: pin numpy to <2.3 & rdkit to <2025.3.3 (#837)

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Commits on May 29, 2025

• [pre-commit.ci] pre-commit autoupdate (#826)

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Commits on May 21, 2025

• [pre-commit.ci] pre-commit autoupdate (#825)

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Commits on May 13, 2025

• [pre-commit.ci] pre-commit autoupdate (#824)

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Commits on May 6, 2025

• [pre-commit.ci] pre-commit autoupdate (#820)

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Commits on Apr 29, 2025

• chore(deps): bump astral-sh/setup-uv from 5 to 6 (#819)

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