v1.3.10

What's Changed

Bugfix

• fix: fix compatibility with NumPy 2.0 by @njzjz in #224

CI

• ci(wheel): use build[uv] frontend by @njzjz in #221
• fix(ci): build sdist only in the sdist step by @njzjz in #222
• build(deps): bump pypa/cibuildwheel from 2.19 to 2.20 by @dependabot in #223

Full Changelog: v1.3.9...v1.3.10

v1.3.9

What's Changed

New features

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

CI/CD

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

New Contributors

• @njzjz-bot made their first contribution in #198
• @dependabot made their first contribution in #206

Full Changelog: v1.3.8...v1.3.9

v1.3.8

What's Changed

• fix extension filename by @njzjz in #184
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #182

Full Changelog: v1.3.7...v1.3.8

v1.3.7

What's Changed

• Update README.md by @njzjz in #180
• fix pypa/gh-action-pypi-publish tag by @njzjz in #181

Full Changelog: v1.3.6...v1.3.7

v1.3.6

What's Changed

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

New Contributors

• @pre-commit-ci made their first contribution in #167

Full Changelog: v1.3.5...v1.3.6

v1.3.5

What's Changed

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

Full Changelog: v1.3.4...v1.3.5

v1.3.4

Full Changelog: 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

v1.3.3

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 #136
• chore(docs): add a citation badge by @njzjz in #138
• breaking: add "force" to default cli Gaussian keywords; update cli docs by @njzjz in #141

Full Changelog: v1.3.2...v1.3.3

v1.3.2

fix oxygen detection

v1.3.1

fix: add openbabel as a pip requirement (#126)

* fix: add openbabel as a pip requirement

* run actions on pr

* remove useless environment

* update doc