Mddatasetbuilder

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