What's Changed

New features

• set default nproc to the number of logical CPUs the current process can use by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/191 https://github.com/tongzhugroup/mddatasetbuilder/pull/193
• feat(build): Add Git archives version files by @njzjz-bot in https://github.com/tongzhugroup/mddatasetbuilder/pull/200
• feat: support assigning ncpus for qmcalc by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/216 https://github.com/tongzhugroup/mddatasetbuilder/pull/217
• feat: support datasetbuilder --version by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/219
• support python -m mddatasetbuilder by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/218

CI/CD

• move to ruff formatter by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/187
• CI: Bump codecov/codecov-action from v3 to v4 by @njzjz-bot in https://github.com/tongzhugroup/mddatasetbuilder/pull/198
• bump cibuildwheel to 2.17 by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/199
• CI: setup tox-uv by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/201
• build: migrate to scikit-build-core by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/202
• use M1 to build macosx_universal2 by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/194
• CI: Setup Dependabot for GitHub Actions by @njzjz-bot in https://github.com/tongzhugroup/mddatasetbuilder/pull/203
• build(deps): bump actions/setup-python from 4 to 5 by @dependabot in https://github.com/tongzhugroup/mddatasetbuilder/pull/206
• build(deps): bump actions/checkout from 3 to 4 by @dependabot in https://github.com/tongzhugroup/mddatasetbuilder/pull/205
• build: use uv for cibuildwheel by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/208
• build(deps): bump pypa/cibuildwheel from 2.17 to 2.18 by @dependabot in https://github.com/tongzhugroup/mddatasetbuilder/pull/212
• build(deps): bump actions/upload-artifact from 3 to 4 by @dependabot in https://github.com/tongzhugroup/mddatasetbuilder/pull/204
• ci: add pyright checker by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/215

New Contributors

• @njzjz-bot made their first contribution in https://github.com/tongzhugroup/mddatasetbuilder/pull/198
• @dependabot made their first contribution in https://github.com/tongzhugroup/mddatasetbuilder/pull/206

Full Changelog: https://github.com/tongzhugroup/mddatasetbuilder/compare/v1.3.8...v1.3.9

What's Changed

• fix extension filename by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/184
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/tongzhugroup/mddatasetbuilder/pull/182

Full Changelog: https://github.com/tongzhugroup/mddatasetbuilder/compare/v1.3.7...v1.3.8

What's Changed

• Update README.md by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/180
• fix pypa/gh-action-pypi-publish tag by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/181

Full Changelog: https://github.com/tongzhugroup/mddatasetbuilder/compare/v1.3.6...v1.3.7

What's Changed

• fix tox 4 compatibility by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/162
• add pre-commit config and lint by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/166
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/tongzhugroup/mddatasetbuilder/pull/167
• format numpydoc by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/168
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/tongzhugroup/mddatasetbuilder/pull/169
• always pass codecov status by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/171
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/tongzhugroup/mddatasetbuilder/pull/170
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/tongzhugroup/mddatasetbuilder/pull/172
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/tongzhugroup/mddatasetbuilder/pull/173
• use OIDC to publish packages by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/175
• pin pypa/gh-action-pypi-publish to v1 by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/176
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/tongzhugroup/mddatasetbuilder/pull/174
• use Python limited API by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/177
• enable ruff configurations by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/178
• keep n_init parameters for kmeans by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/179

New Contributors

• @pre-commit-ci made their first contribution in https://github.com/tongzhugroup/mddatasetbuilder/pull/167

Full Changelog: https://github.com/tongzhugroup/mddatasetbuilder/compare/v1.3.5...v1.3.6

What's Changed

• migrate from setup.py to pyproject.toml by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/145
• move tests out of the package by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/146
• fix coverage for multiprocessing by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/149
• replace deprecated np.int with int by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/150
• fix the path of readme by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/151
• migrate to openbabel native pbc; support LAMMPS non-orthogonal box by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/152
• build wheels and upload to pypi by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/153
• drop Python 3.6 support by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/154
• build macosx_universal2 wheels by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/155
• deprecate base64 for compress block by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/156
• fix reading atomic type from dump files by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/158
• use exist_ok=True and remove _mkdir by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/157
• disable tqdm when stderr is redirected by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/159
• use the logger instead of the global logging by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/160
• update test configs by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/161

Full Changelog: https://github.com/tongzhugroup/mddatasetbuilder/compare/v1.3.4...v1.3.5

Full Changelog: https://github.com/tongzhugroup/mddatasetbuilder/compare/v1.3.3...v1.3.4

Breaking changes

• Geom=PrintInputOrient is added to default Gaussian keywords to print coordinates when the number of atoms is more than 50

Breaking changes

• the default qmkeywords in the command-line interface is now force mn15/6-31g**. force is not there before, but it's recommended to train force data

What's Changed

• fix: remove load_ckpt in deepmd-kit parameter by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/136
• chore(docs): add a citation badge by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/138
• breaking: add "force" to default cli Gaussian keywords; update cli docs by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/141

Full Changelog: https://github.com/tongzhugroup/mddatasetbuilder/compare/v1.3.2...v1.3.3

fix oxygen detection

A specific version for Nature Communications