deepmodeling/dpdata - CodSpeed

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[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.16.3 → v0.16.6](https://github.com/astral-sh/ruff-pre-commit/compare/v0.16.3...v0.16.6)

pre-commit-ci-update-config

10 hours ago

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.16.3 → v0.16.6](https://github.com/astral-sh/ruff-pre-commit/compare/v0.16.3...v0.16.6)

pre-commit-ci-update-config

10 hours ago

fix(abacus): reject conflicting duplicate species definitions get_frame_from_stru merges repeated atom labels and keeps the metadata of the first matching row for masses, pp_files, and orb_files. A conflicting duplicate would otherwise be silently discarded on dump. Add validate_duplicate_species() to check duplicate rows for consistency and raise a clear error on conflict. Add STRU-conflict-atomtype.ch4 test data and regression tests covering the read path and all three metadata fields.

pxlxingliang:abacus-stru

4 days ago

[pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci

pxlxingliang:abacus-stru

4 days ago

pxlxingliang:abacus-stru

4 days ago

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.16.3 → v0.16.5](https://github.com/astral-sh/ruff-pre-commit/compare/v0.16.3...v0.16.5)

pre-commit-ci-update-config

7 days ago

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.16.3 → v0.16.5](https://github.com/astral-sh/ruff-pre-commit/compare/v0.16.3...v0.16.5)

pre-commit-ci-update-config

7 days ago

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.16.3 → v0.16.4](https://github.com/astral-sh/ruff-pre-commit/compare/v0.16.3...v0.16.4)

pre-commit-ci-update-config

14 days ago

Latest Branches

-21%

[pre-commit.ci] pre-commit autoupdate#1057

10 hours ago

c155bea

pre-commit-ci-update-config

-26%

feat(abacus): support STRU files with repeated atom type labels#1059

4 days ago

d235435

pxlxingliang:abacus-stru

+3%

chore(lmdb): allow missing LMDB imports#945

20 days ago

0284546

njzjz:move-lmdb-imports

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