Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / tongzhugroup/mddatasetbuilder issues and pull requests
#226 - build(deps): bump pypa/cibuildwheel from 2.20 to 2.21
Pull Request -
State: closed - Opened by dependabot[bot] 14 days ago
Labels: dependencies
#225 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: open - Opened by pre-commit-ci[bot] about 2 months ago
- 1 comment
#224 - fix: fix compatibility with NumPy 2.0
Pull Request -
State: closed - Opened by njzjz about 2 months ago
- 1 comment
#223 - build(deps): bump pypa/cibuildwheel from 2.19 to 2.20
Pull Request -
State: closed - Opened by dependabot[bot] about 2 months ago
- 1 comment
Labels: dependencies
#222 - fix(ci): build sdist only in the sdist step
Pull Request -
State: closed - Opened by njzjz 4 months ago
#221 - ci(wheel): use `build[uv]` frontend
Pull Request -
State: closed - Opened by njzjz 4 months ago
- 1 comment
#220 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 4 months ago
- 1 comment
#219 - feat: support `datasetbuilder --version`
Pull Request -
State: closed - Opened by njzjz 4 months ago
- 1 comment
#218 - support `python -m mddatasetbuilder`
Pull Request -
State: closed - Opened by njzjz 4 months ago
- 1 comment
#217 - fix: type of ncpus should be int
Pull Request -
State: closed - Opened by njzjz 4 months ago
#216 - feat: support assigning ncpus for qmcalc
Pull Request -
State: closed - Opened by njzjz 4 months ago
- 1 comment
#215 - ci: add pyright checker
Pull Request -
State: closed - Opened by njzjz 4 months ago
- 1 comment
#213 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 5 months ago
- 1 comment
#212 - build(deps): bump pypa/cibuildwheel from 2.17 to 2.18
Pull Request -
State: closed - Opened by dependabot[bot] 5 months ago
Labels: dependencies
#211 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 5 months ago
- 1 comment
#210 - ci(wheel): downgrade from py39 to py38 for macos
Pull Request -
State: closed - Opened by njzjz 5 months ago
- 1 comment
#209 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 5 months ago
- 1 comment
#208 - build: use uv for cibuildwheel
Pull Request -
State: closed - Opened by njzjz 5 months ago
- 1 comment
#207 - build(deps): bump actions/download-artifact from 3 to 4
Pull Request -
State: closed - Opened by dependabot[bot] 5 months ago
- 4 comments
Labels: dependencies
#206 - build(deps): bump actions/setup-python from 4 to 5
Pull Request -
State: closed - Opened by dependabot[bot] 5 months ago
- 1 comment
Labels: dependencies
#205 - build(deps): bump actions/checkout from 3 to 4
Pull Request -
State: closed - Opened by dependabot[bot] 5 months ago
- 1 comment
Labels: dependencies
#204 - build(deps): bump actions/upload-artifact from 3 to 4
Pull Request -
State: closed - Opened by dependabot[bot] 5 months ago
- 1 comment
Labels: dependencies
#203 - CI: Setup Dependabot for GitHub Actions
Pull Request -
State: closed - Opened by njzjz-bot 5 months ago
#202 - build: migrate to scikit-build-core
Pull Request -
State: closed - Opened by njzjz 5 months ago
- 1 comment
#201 - CI: setup tox-uv
Pull Request -
State: closed - Opened by njzjz 6 months ago
- 1 comment
#200 - feat(build): Add Git archives version files
Pull Request -
State: closed - Opened by njzjz-bot 6 months ago
- 1 comment
#199 - bump cibuildwheel to 2.17
Pull Request -
State: closed - Opened by njzjz 6 months ago
- 1 comment
#198 - CI: Bump codecov/codecov-action from v3 to v4
Pull Request -
State: closed - Opened by njzjz-bot 6 months ago
#197 - can datasetbuilder help to add hydrogen atoms to molecules and guess spins of fragments?
Issue -
State: open - Opened by notbws 7 months ago
- 1 comment
Labels: enhancement
#196 - qmcalc always occupies all the cpus
Issue -
State: closed - Opened by notbws 7 months ago
Labels: enhancement
#195 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 8 months ago
- 2 comments
#194 - use M1 to build macosx_universal2
Pull Request -
State: closed - Opened by njzjz 8 months ago
- 2 comments
#193 - fix default nproc for macos and windows
Pull Request -
State: closed - Opened by njzjz 9 months ago
- 1 comment
#191 - set default nproc to the number of logical CPUs the current process can use
Pull Request -
State: closed - Opened by njzjz 11 months ago
- 1 comment
#189 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 11 months ago
- 1 comment
#188 - The mddatasetbuilder can not write structures and take them into Gaussian input file
Issue -
State: closed - Opened by PenguinW1105 11 months ago
- 9 comments
#187 - move to ruff formatter
Pull Request -
State: closed - Opened by njzjz 11 months ago
- 1 comment
#186 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 11 months ago
- 1 comment
#185 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 1 year ago
- 1 comment
#184 - fix extension filename
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#182 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 1 year ago
- 1 comment
#181 - fix pypa/gh-action-pypi-publish tag
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#180 - Update README.md
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#179 - keep `n_init` parameters for kmeans
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#178 - enable ruff configurations
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#177 - use Python limited API
Pull Request -
State: closed - Opened by njzjz about 1 year ago
- 1 comment
#176 - pin pypa/gh-action-pypi-publish to v1
Pull Request -
State: closed - Opened by njzjz over 1 year ago
#175 - use OIDC to publish packages
Pull Request -
State: closed - Opened by njzjz over 1 year ago
#174 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] over 1 year ago
- 1 comment
#173 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] over 1 year ago
- 1 comment
#172 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] over 1 year ago
- 1 comment
#171 - always pass codecov status
Pull Request -
State: closed - Opened by njzjz over 1 year ago
- 1 comment
#170 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] over 1 year ago
- 1 comment
#169 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] over 1 year ago
- 1 comment
#168 - format numpydoc
Pull Request -
State: closed - Opened by njzjz over 1 year ago
- 1 comment
#167 - [pre-commit.ci] pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] over 1 year ago
#166 - add pre-commit config and lint
Pull Request -
State: closed - Opened by njzjz over 1 year ago
- 1 comment
#165 - Revert "set CYTHON_LIMITED_API to 1"
Pull Request -
State: closed - Opened by njzjz over 1 year ago
#164 - define Py_LIMITED_API
Pull Request -
State: closed - Opened by njzjz over 1 year ago
#163 - set CYTHON_LIMITED_API to 1
Pull Request -
State: closed - Opened by njzjz over 1 year ago
- 1 comment
#162 - fix tox 4 compatibility
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#161 - update test configs
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#160 - use the logger instead of the global logging
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#159 - disable tqdm when stderr is redirected
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#158 - fix reading atomic type from dump files
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#157 - use `exist_ok=True` and remove `_mkdir`
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#156 - deprecate base64 for compress block
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#155 - build macosx_universal2 wheels
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#154 - drop Python 3.6 support
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#153 - build wheels and upload to pypi
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#152 - migrate to openbabel native pbc; support LAMMPS non-orthogonal box
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#151 - fix the path of readme
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
#150 - replace deprecated `np.int` with `int`
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
#149 - fix coverage for multiprocessing
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#148 - enable isolated_build
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#147 - debug
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#146 - move tests out of the package
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#145 - migrate from setup.py to pyproject.toml
Pull Request -
State: closed - Opened by njzjz almost 2 years ago
- 1 comment
#141 - breaking: add "force" to default cli Gaussian keywords; update cli docs
Pull Request -
State: closed - Opened by njzjz over 2 years ago
- 1 comment
#138 - chore(docs): add a citation badge
Pull Request -
State: closed - Opened by njzjz almost 3 years ago
#137 - How to set the time step interval in the reaction.json?
Issue -
State: closed - Opened by Eipgen almost 3 years ago
- 2 comments
#113 - Weekly Digest (3 November, 2019 - 10 November, 2019)
Issue -
State: closed - Opened by weekly-digest[bot] almost 5 years ago
- 1 comment
Labels: weekly-digest
#112 - Weekly Digest (27 October, 2019 - 3 November, 2019)
Issue -
State: closed - Opened by weekly-digest[bot] almost 5 years ago
- 1 comment
Labels: weekly-digest
#111 - Weekly Digest (20 October, 2019 - 27 October, 2019)
Issue -
State: closed - Opened by weekly-digest[bot] almost 5 years ago
- 1 comment
Labels: weekly-digest
#110 - Weekly Digest (13 October, 2019 - 20 October, 2019)
Issue -
State: closed - Opened by weekly-digest[bot] almost 5 years ago
- 1 comment
Labels: weekly-digest
#100 - test release
Pull Request -
State: closed - Opened by njzjz almost 5 years ago
- 1 comment
Labels: size/S, PR: draft
#99 - fix: update pypi token
Pull Request -
State: closed - Opened by njzjz almost 5 years ago
- 2 comments
Labels: size/XS, PR: merged, squash when passing
#98 - chore: delete main.workflow
Pull Request -
State: closed - Opened by njzjz almost 5 years ago
- 1 comment
Labels: PR: merged, size/S, squash when passing
#97 - Weekly Digest (6 October, 2019 - 13 October, 2019)
Issue -
State: closed - Opened by weekly-digest[bot] almost 5 years ago
- 1 comment
Labels: weekly-digest
#96 - Restyle fix: add coverage & move to utils
Pull Request -
State: closed - Opened by restyled-io[bot] almost 5 years ago
- 3 comments
Labels: PR: unreviewed, size/XL
#95 - fix: add coverage & move to utils
Pull Request -
State: closed - Opened by njzjz almost 5 years ago
- 8 comments
Labels: PR: merged, size/L
#94 - Restyle fix: update detect module
Pull Request -
State: closed - Opened by restyled-io[bot] almost 5 years ago
- 5 comments
Labels: PR: unreviewed, size/M
#93 - fix: update detect module
Pull Request -
State: closed - Opened by njzjz almost 5 years ago
- 11 comments
Labels: PR: merged, size/M
#92 - Weekly Digest (29 September, 2019 - 6 October, 2019)
Issue -
State: closed - Opened by weekly-digest[bot] almost 5 years ago
- 1 comment
Labels: weekly-digest
#91 - Weekly Digest (22 September, 2019 - 29 September, 2019)
Issue -
State: closed - Opened by weekly-digest[bot] about 5 years ago
- 1 comment
Labels: weekly-digest
#90 - fix: detect_multiplicity bug
Pull Request -
State: closed - Opened by njzjz about 5 years ago
- 3 comments
Labels: size/XS, PR: merged, squash when passing
#89 - fix: release to pypi
Pull Request -
State: closed - Opened by njzjz about 5 years ago
- 1 comment
Labels: PR: merged, size/S, squash when passing
#88 - fix: support all elements' spin multiplicities
Pull Request -
State: closed - Opened by njzjz about 5 years ago
- 4 comments
Labels: PR: merged, size/S, squash when passing
#87 - fix: detect ring bug
Pull Request -
State: closed - Opened by njzjz about 5 years ago
- 4 comments
Labels: size/XS, PR: merged, squash when passing
#86 - Weekly Digest (15 September, 2019 - 22 September, 2019)
Issue -
State: closed - Opened by weekly-digest[bot] about 5 years ago
- 1 comment
Labels: weekly-digest