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

v1.2.23 (2019-11-15)

🐛 Bug Fixes

• separate nprocjob from qmkeywords (https://github.com/njzjz/mddatasetbuilder/commit/5b77896f6cd50d2f985901fc13dd005bb1d23296) by Jinzhe Zeng

v1.2.22...v1.2.23

v1.2.22 (2019-10-17)

🐛 Bug Fixes

• disable fragment and atom_pref as default (https://github.com/njzjz/mddatasetbuilder/commit/03565b07ecdd6b66147aa679719fd2fecb405308) by Jinzhe Zeng

v1.2.21...v1.2.22

v1.2.21 (2019-10-17)

🐛 Bug Fixes

• add force for default keywords (https://github.com/njzjz/mddatasetbuilder/commit/e7b40464912620ec322b6da3ff7259b6abf429f0) by Jinzhe Zeng

v1.2.20...v1.2.21

v1.2.20 (2019-10-13)

🐛 Bug Fixes

• remove wheel since pypi only supports manylinux (https://github.com/njzjz/mddatasetbuilder/commit/dfc8ed7d225d029f3f7eab07ad3e029f93a87fbe) by Jinzhe Zeng

v1.2.19...v1.2.20

v1.2.19 (2019-10-13)

🐛 Bug Fixes

• change user to token (https://github.com/njzjz/mddatasetbuilder/commit/24c439eec7ac8036b1e602c78acaaa6c3abce100) by Jinzhe Zeng

v1.2.18...v1.2.19

v1.2.18 (2019-10-11)

🐛 Bug Fixes

• add coverage & move to utils (https://github.com/njzjz/mddatasetbuilder/commit/1c2270ed1ec74bcc26ccb00ad6bbd85348af7745) by Jinzhe Zeng

v1.2.17...v1.2.18

v1.2.17 (2019-10-11)

🐛 Bug Fixes

• update detect module (https://github.com/njzjz/mddatasetbuilder/commit/d913e88b4cacd812928a2d26aa2ffd27a04736ee) by Jinzhe Zeng

v1.2.16...v1.2.17

v1.2.16 (2019-09-23)

🐛 Bug Fixes

• release to pypi (https://github.com/njzjz/mddatasetbuilder/commit/c28105d4c10df9bd26b995a81ac66202a201fc91) by Jinzhe Zeng

v1.2.15...v1.2.16

v1.2.15 (2019-09-23)

🐛 Bug Fixes

• detect_multiplicity bug (https://github.com/njzjz/mddatasetbuilder/commit/8cc7d1bbb7263464ff91521fe8983298e57eac8b) by Jinzhe Zeng

v1.2.14...v1.2.15

v1.2.14 (2019-09-23)

🐛 Bug Fixes

• support all elements' spin multiplicities (https://github.com/njzjz/mddatasetbuilder/commit/82f120c174046488c79f0bb6ff9e803483093519) by Jinzhe Zeng

v1.2.13...v1.2.14