deepmodeling/dpdata - CodSpeed

dpdata

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[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.15.12 → v0.15.13](https://github.com/astral-sh/ruff-pre-commit/compare/v0.15.12...v0.15.13)

pre-commit-ci-update-config

5 days ago

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.15.12 → v0.15.13](https://github.com/astral-sh/ruff-pre-commit/compare/v0.15.12...v0.15.13)

pre-commit-ci-update-config

5 days ago

refact: refactor format backends into dpdata.formats (#970) This PR fixes the CI failures from #946 after moving implementation modules. Changes: - Keep real format backends under `dpdata.formats`. - Move the non-format MD analysis/tool modules back to `dpdata.md` instead of `dpdata.formats.md`. - Do not preserve `dpdata.lammps` / `dpdata.vasp` as top-level exports. - Add explicit package exports for the newly moved format subpackages under `dpdata.formats`. - Update direct helper imports in tests/internal code to their new locations: - `dpdata.formats.cp2k.cell.cell_to_low_triangle` - `dpdata.formats.gaussian.gjf.detect_multiplicity` - `dpdata.formats.qe.traj.convert_celldm` - `dpdata.formats.amber.md.cell_lengths_angles_to_cell` - `dpdata.md.msd.msd` - `dpdata.md.water.*` Follow-up: - Removed the legacy `dpdata.<format>` wrapper modules that were added earlier; this branch no longer keeps those old import paths alive. Local checks: - `cd tests && uv run pytest test_amber_md.py test_cell_to_low_triangle.py test_gaussian_driver.py::TestMakeGaussian::test_detect_multiplicity test_qe_cp_traj.py::TestConverCellDim test_msd.py test_water_ions.py -q` → 45 passed - `uv run pyright` → currently reports 2 pre-existing missing `_version` / `__version__` diagnostics in `dpdata/__init__.py` and `dpdata/cli.py` - `git grep -n "from dpdata\.formats\..* import \*\|legacy" -- dpdata tests` → no matches Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.5)  ## Summary by CodeRabbit ## Release Notes * **Refactor** * Reorganized internal format handler modules into a dedicated `formats` subdirectory for improved code structure and maintainability. * Updated internal import paths throughout the codebase to reflect the new module organization structure.  --------- Co-authored-by: OpenClaw Bot <bot@openclaw.dev> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

master

16 days ago

refact: refactor format backends into dpdata.formats (#970) This PR fixes the CI failures from #946 after moving implementation modules. Changes: - Keep real format backends under `dpdata.formats`. - Move the non-format MD analysis/tool modules back to `dpdata.md` instead of `dpdata.formats.md`. - Do not preserve `dpdata.lammps` / `dpdata.vasp` as top-level exports. - Add explicit package exports for the newly moved format subpackages under `dpdata.formats`. - Update direct helper imports in tests/internal code to their new locations: - `dpdata.formats.cp2k.cell.cell_to_low_triangle` - `dpdata.formats.gaussian.gjf.detect_multiplicity` - `dpdata.formats.qe.traj.convert_celldm` - `dpdata.formats.amber.md.cell_lengths_angles_to_cell` - `dpdata.md.msd.msd` - `dpdata.md.water.*` Follow-up: - Removed the legacy `dpdata.<format>` wrapper modules that were added earlier; this branch no longer keeps those old import paths alive. Local checks: - `cd tests && uv run pytest test_amber_md.py test_cell_to_low_triangle.py test_gaussian_driver.py::TestMakeGaussian::test_detect_multiplicity test_qe_cp_traj.py::TestConverCellDim test_msd.py test_water_ions.py -q` → 45 passed - `uv run pyright` → currently reports 2 pre-existing missing `_version` / `__version__` diagnostics in `dpdata/__init__.py` and `dpdata/cli.py` - `git grep -n "from dpdata\.formats\..* import \*\|legacy" -- dpdata tests` → no matches Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.5)  ## Summary by CodeRabbit ## Release Notes * **Refactor** * Reorganized internal format handler modules into a dedicated `formats` subdirectory for improved code structure and maintainability. * Updated internal import paths throughout the codebase to reflect the new module organization structure.  --------- Co-authored-by: OpenClaw Bot <bot@openclaw.dev> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

master

16 days ago

test: update AMBER helper import after format move Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.5)

njzjz-bot:oc-fix-pr-946-ci

17 days ago

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

njzjz-bot:oc-fix-pr-946-ci

17 days ago

fix: keep legacy format module imports Add thin compatibility wrappers for legacy dpdata.<format> module paths after moving implementations under dpdata.formats. Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.5)

njzjz-bot:oc-fix-pr-946-ci

17 days ago

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

njzjz-bot:oc-fix-pr-946-ci

17 days ago

Latest Branches

-1%

[pre-commit.ci] pre-commit autoupdate#972

5 days ago

36b5174

pre-commit-ci-update-config

+23%

refact: refactor format backends into dpdata.formats#970

17 days ago

d6252fc

njzjz-bot:oc-fix-pr-946-ci

-1%

feat: support nonorthogonal AMBER cells#971

18 days ago

0163ace

njzjz-bot:fix/amber-nonorthogonal-cells

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