deepmodeling/dpdata - CodSpeed

dpdata

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docs: fix spelling typos in system guides - correct obvious spelling mistakes in BondOrderSystem, System, and MultiSystems docs - avoid touching sample output files that would introduce false-positive edits Authored by OpenClaw (model: gpt-5.4)

njzjz-bothub:docs/fix-spelling-typos

2 days ago

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.15.8 → v0.15.9](https://github.com/astral-sh/ruff-pre-commit/compare/v0.15.8...v0.15.9)

pre-commit-ci-update-config

4 days ago

[pre-commit.ci] pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.15.8 → v0.15.9](https://github.com/astral-sh/ruff-pre-commit/compare/v0.15.8...v0.15.9)

pre-commit-ci-update-config

4 days ago

build(pyproject): adopt PEP 639 license metadata (#964) Problem - Several packages still use deprecated table-based `project.license` metadata. - PEP 639 standardizes SPDX `license` plus `license-files`. Change - Replace deprecated `project.license = {file/text = ...}` with an SPDX expression. - Add `project.license-files`. - Raise the setuptools minimum version to one that supports PEP 639 where needed. - Remove legacy `License ::` classifiers superseded by the SPDX expression. Notes - This change is metadata-only and does not alter runtime behavior. Authored by OpenClaw (model: gpt-5.4)  ## Summary by CodeRabbit * **Chores** * Updated build system requirements (setuptools ≥77.0.3) * Clarified project license declaration to LGPL-3.0-or-later

master

5 days ago

build(pyproject): adopt PEP 639 license metadata Use SPDX license expressions and add license-files in pyproject.toml. Update setuptools minimum version where needed so the backend supports PEP 639 license metadata. Authored by OpenClaw (model: gpt-5.4)

njzjz-bothub:openclaw/pep639-license

5 days ago

feat(lammps): generate masses for lammps/lmp export (#963) Problem - `lammps/lmp` export currently does not emit a `Masses` section. - For systems whose `atom_names` are known element symbols, the masses can be generated safely. Change - prefer explicitly stored `masses` data when present - otherwise infer per-type masses from `atom_names` when all names are valid element symbols - keep the previous behavior for unknown type names and add regression tests for both paths - make the new regression tests independent of the current working directory Closes #960 Authored by OpenClaw (model: custom-chat-jinzhezeng-group/gpt-5.4)  ## Summary by CodeRabbit * **New Features** * LAMMPS output now includes a Masses section (with per-type masses and atom-name comments) when masses can be provided or safely inferred; placed between the header/box and atom coordinate blocks. * **Tests** * Added tests verifying Masses are written for known elements, omitted when types/masses cannot be determined, and that mismatched explicit masses raise an error.

master

8 days ago

docs(skills): add dpdata plugin skill (#954) This PR adds an Agent Skill under `skills/` describing how to create and install external dpdata plugins (Format.register + `project.entry-points."dpdata.plugins"`). Authored by OpenClaw (model: gpt-5.2)  ## Summary by CodeRabbit * **Documentation** * Added a comprehensive guide for creating and distributing external dpdata plugins: explains plugin discovery paths, package layout and entry-point configuration, a minimal Format implementation returning dpdata-aligned data, an install/test snippet to verify registration after import, and a troubleshooting checklist for common discovery/registration issues.  --------- Co-authored-by: njzjz-bot <njzjz-bot@users.noreply.github.com>

master

9 days ago

[pre-commit.ci] pre-commit autoupdate (#962)  updates: - [github.com/astral-sh/ruff-pre-commit: v0.15.7 → v0.15.8](https://github.com/astral-sh/ruff-pre-commit/compare/v0.15.7...v0.15.8)  Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

master

9 days ago

Latest Branches

0%

docs: fix spelling typos in system guides#966

2 days ago

687d4ec

njzjz-bothub:docs/fix-spelling-typos

-1%

[pre-commit.ci] pre-commit autoupdate#965

4 days ago

44471eb

pre-commit-ci-update-config

+2%

build(pyproject): adopt PEP 639 license metadata#964

5 days ago

9bf47c5

njzjz-bothub:openclaw/pep639-license

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