deepmodeling/dpdata - CodSpeed

dpdata

Blog Docs Changelog

Performance History

Latest Results

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.12.3 → v0.12.4](https://github.com/astral-sh/ruff-pre-commit/compare/v0.12.3...v0.12.4)

pre-commit-ci-update-config

2 days ago

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.12.3 → v0.12.4](https://github.com/astral-sh/ruff-pre-commit/compare/v0.12.3...v0.12.4)

pre-commit-ci-update-config

2 days ago

lammps: rotate cell to lower_triangle before writing to lammps (#842)  ## Summary by CodeRabbit * **New Features** * Cell matrices and atomic coordinates are now automatically transformed to a lower triangular form, ensuring consistent output formatting. * **Improvements** * All cell parameter and atomic position outputs now reflect the rotated, standardized cell representation. * **Tests** * Added comprehensive tests verifying the lower triangular transformation and preservation of atomic distances across various cell configurations.  --------- Co-authored-by: root <pxlxingliang> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

devel

6 days ago

pxlxingliang:lmp

6 days ago

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

devel

7 days ago

link89:support-ase-virial

7 days ago

link89:support-ase-virial

7 days ago

[pre-commit.ci] pre-commit autoupdate (#847)  updates: - [github.com/astral-sh/ruff-pre-commit: v0.12.2 → v0.12.3](https://github.com/astral-sh/ruff-pre-commit/compare/v0.12.2...v0.12.3)  Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

devel

7 days ago

Active Branches

[pre-commit.ci] pre-commit autoupdate

last run

2 days ago

0%

add support for spin, DeltaSpin and LAMMPS SPIN

last run

10 months ago

0%

fix "ValueError: could not convert string to float: 'ATOMIC_POSITIONS'"

last run

10 months ago

0%

© 2025 CodSpeed Technology

Home Terms Privacy Docs