Recent Releases of mddatasetbuilder
mddatasetbuilder - v1.3.10
What's Changed
Bugfix
- fix: fix compatibility with NumPy 2.0 by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/224
CI
- ci(wheel): use
build[uv]frontend by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/221 - fix(ci): build sdist only in the sdist step by @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/222
- build(deps): bump pypa/cibuildwheel from 2.19 to 2.20 by @dependabot in https://github.com/tongzhugroup/mddatasetbuilder/pull/223
Full Changelog: https://github.com/tongzhugroup/mddatasetbuilder/compare/v1.3.9...v1.3.10
- Python
Published by njzjz over 1 year ago
mddatasetbuilder - 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 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 --versionby @njzjz in https://github.com/tongzhugroup/mddatasetbuilder/pull/219 - support
python -m mddatasetbuilderby @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
- Python
Published by njzjz almost 2 years ago
mddatasetbuilder - v1.3.8
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
- Python
Published by njzjz over 2 years ago
mddatasetbuilder - v1.3.7
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
- Python
Published by njzjz over 2 years ago
mddatasetbuilder - v1.3.6
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_initparameters 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
- Python
Published by njzjz over 2 years ago
mddatasetbuilder - v1.3.5
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.intwithintby @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=Trueand remove_mkdirby @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
- Python
Published by njzjz over 3 years ago
mddatasetbuilder - v1.3.4
Full Changelog: https://github.com/tongzhugroup/mddatasetbuilder/compare/v1.3.3...v1.3.4
Breaking changes
Geom=PrintInputOrientis added to default Gaussian keywords to print coordinates when the number of atoms is more than 50
- Python
Published by njzjz over 3 years ago
mddatasetbuilder - v1.3.3
Breaking changes
- the default
qmkeywordsin the command-line interface is nowforce mn15/6-31g**.forceis not there before, but it's recommended to train force data
What's Changed
- fix: remove
load_ckptin 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
- Python
Published by njzjz over 3 years ago
mddatasetbuilder - v1.3.0 for Nature Communications
A specific version for Nature Communications
- Python
Published by njzjz over 5 years ago
mddatasetbuilder - v1.2.23
v1.2.23 (2019-11-15)
:bug: Bug Fixes
- separate nprocjob from qmkeywords (https://github.com/njzjz/mddatasetbuilder/commit/5b77896f6cd50d2f985901fc13dd005bb1d23296) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.22
v1.2.22 (2019-10-17)
:bug: Bug Fixes
- disable fragment and atom_pref as default (https://github.com/njzjz/mddatasetbuilder/commit/03565b07ecdd6b66147aa679719fd2fecb405308) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.21
v1.2.21 (2019-10-17)
:bug: Bug Fixes
- add force for default keywords (https://github.com/njzjz/mddatasetbuilder/commit/e7b40464912620ec322b6da3ff7259b6abf429f0) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.20
v1.2.20 (2019-10-13)
:bug: Bug Fixes
- remove wheel since pypi only supports manylinux (https://github.com/njzjz/mddatasetbuilder/commit/dfc8ed7d225d029f3f7eab07ad3e029f93a87fbe) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.19
v1.2.19 (2019-10-13)
:bug: Bug Fixes
- change user to token (https://github.com/njzjz/mddatasetbuilder/commit/24c439eec7ac8036b1e602c78acaaa6c3abce100) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.18
v1.2.18 (2019-10-11)
:bug: Bug Fixes
- add coverage & move to utils (https://github.com/njzjz/mddatasetbuilder/commit/1c2270ed1ec74bcc26ccb00ad6bbd85348af7745) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.17
v1.2.17 (2019-10-11)
:bug: Bug Fixes
- update detect module (https://github.com/njzjz/mddatasetbuilder/commit/d913e88b4cacd812928a2d26aa2ffd27a04736ee) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.16
v1.2.16 (2019-09-23)
:bug: Bug Fixes
- release to pypi (https://github.com/njzjz/mddatasetbuilder/commit/c28105d4c10df9bd26b995a81ac66202a201fc91) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.15
v1.2.15 (2019-09-23)
:bug: Bug Fixes
- detect_multiplicity bug (https://github.com/njzjz/mddatasetbuilder/commit/8cc7d1bbb7263464ff91521fe8983298e57eac8b) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.14
v1.2.14 (2019-09-23)
:bug: Bug Fixes
- support all elements' spin multiplicities (https://github.com/njzjz/mddatasetbuilder/commit/82f120c174046488c79f0bb6ff9e803483093519) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.13
v1.2.13 (2019-09-23)
:bug: Bug Fixes
- detect ring bug (https://github.com/njzjz/mddatasetbuilder/commit/fcba589d5a578230f9dceeddc98cb6622fecb3f1) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.12
v1.2.12 (2019-09-12)
:bug: Bug Fixes
- set bond order of am (https://github.com/njzjz/mddatasetbuilder/commit/0b19048b2106fa0454c7d7fef16e97529cd5f498) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.11
v1.2.11 (2019-07-23)
:bug: Bug Fixes
- bugfix (https://github.com/njzjz/mddatasetbuilder/commit/2f50fb79707b26503f44dbd214424c8ed246b904) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.10
v1.2.10 (2019-07-22)
:bug: Bug Fixes
- bug && typo (https://github.com/njzjz/mddatasetbuilder/commit/aff4815e53bc1d00b66bf1c84aa8322fcc1943ae) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.9
v1.2.9 (2019-07-20)
:bug: Bug Fixes
- dump atom_pref (https://github.com/njzjz/mddatasetbuilder/commit/26f7428aa4da8946c25c392fbc1b5c4b3fd43376) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.8
v1.2.8 (2019-07-19)
:bug: Bug Fixes
- work with new deepmd-kit (https://github.com/njzjz/mddatasetbuilder/commit/9677d681533583645b587f67526ff27788f98bec) by Jinzhe Zeng
- ase 3.18.0 breaks the behavior (#70) (https://github.com/njzjz/mddatasetbuilder/commit/ec455f6b444d74f3c49500294b50b987474e3e18) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.7
v1.2.7 (2019-07-19)
:bug: Bug Fixes
- ase 3.18.0 breaks the behavior (https://github.com/njzjz/mddatasetbuilder/commit/15a427f66207b0d3cf4611fb1e217b6fb971b3b2) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.6
v1.2.6 (2019-07-11)
:bug: Bug Fixes
- rewrite _clusterdatas (https://github.com/njzjz/mddatasetbuilder/commit/4b934b84f587a20b56fc7dd66da5bf6794b4c479) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.5
v1.2.5 (2019-07-07)
:bug: Bug Fixes
- rewrite gaussian files (https://github.com/njzjz/mddatasetbuilder/commit/fa0155b9c6d786f0ef4e396347d4e596ba652e41) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.4
v1.2.4 (2019-07-07)
:bug: Bug Fixes
- apply PBC to bonds detected by OpenBabel (https://github.com/njzjz/mddatasetbuilder/commit/abb9b2345e037396cb5303ee693b659ba8df365a) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] over 6 years ago
mddatasetbuilder - v1.2.3
v1.2.3 (2019-05-16)
:bug: Bug Fixes
- add tokens (https://github.com/njzjz/mddatasetbuilder/commit/67436cadb849c3560a71bfa65de3c7f885baa1b2) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] almost 7 years ago
mddatasetbuilder - v1.2.2
v1.2.2 (2019-05-15)
:bug: Bug Fixes
- store out files instead of log files (https://github.com/njzjz/mddatasetbuilder/commit/4cb6bb484bf461bfbac6c1e88c6f7feb111f7f01) by Jinzhe Zeng
- update .gitignore (https://github.com/njzjz/mddatasetbuilder/commit/96e9ce125240b9c394f9c836285c447a937f8245) by Jinzhe Zeng
- revert (https://github.com/njzjz/mddatasetbuilder/commit/e4369d2c0db498c325654786cfe20d053b68dfe5) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] almost 7 years ago
mddatasetbuilder - v1.2.1
v1.2.1 (2019-04-16)
:bug: Bug Fixes
- add tqdm for prepare deepmd data (https://github.com/njzjz/mddatasetbuilder/commit/960ca585a356cb38365db0062921805c89885bfa) by Jinzhe Zeng
- use multiprocessing (https://github.com/njzjz/mddatasetbuilder/commit/4fd030db7e81da90a4eed7bcc20bdc30a5e3e02d) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] almost 7 years ago
mddatasetbuilder - v1.2.0
v1.2.0 (2019-04-13)
:tada: New Features
- add support of reading dump files (https://github.com/njzjz/mddatasetbuilder/commit/b02ba26183d6cf53f1069996cca3dfdabcf9b0dc) by Jinzhe Zeng
:bug: Bug Fixes
- typo (https://github.com/njzjz/mddatasetbuilder/commit/228affe37ac426ebe75e38a75df2974dbe30d76e) by Jinzhe Zeng
- typo (https://github.com/njzjz/mddatasetbuilder/commit/e88b66e52ee73197e79ce84478824139f06d83a9) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] almost 7 years ago
mddatasetbuilder - v1.1.13
v1.1.13 (2019-04-01)
:bug: Bug Fixes
- remove py36 test (https://github.com/njzjz/mddatasetbuilder/commit/8bcd1c5e14c972183c0808860ee93f43fc90c8a6) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] almost 7 years ago
mddatasetbuilder - v1.1.12
v1.1.12 (2019-02-26)
:bug: Bug Fixes
- bugfix? (https://github.com/njzjz/mddatasetbuilder/commit/c4bf2ad1aad417906c29b5add233620e2f864aa9) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] about 7 years ago
mddatasetbuilder - v1.1.11
v1.1.11 (2019-02-25)
:bug: Bug Fixes
- bugfix (https://github.com/njzjz/mddatasetbuilder/commit/724ad9b682394100c4aba84e59e143e4cbb3aa19) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] about 7 years ago
mddatasetbuilder - v1.1.10
v1.1.10 (2019-02-21)
:bug: Bug Fixes
- bugfix (https://github.com/njzjz/mddatasetbuilder/commit/87bc46c8d81c4e3d404cc89a83f3f193069c16eb) by Jinzhe Zeng
- bugfix (https://github.com/njzjz/mddatasetbuilder/commit/f72720fb733039a5c4a6ed6706764d5c6a968f2e) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] about 7 years ago
mddatasetbuilder - v1.1.9
v1.1.9 (2019-02-15)
:bug: Bug Fixes
- performance (https://github.com/njzjz/mddatasetbuilder/commit/f295be3440d63664e21daa523d1e908e4bd92dd9) by Jinzhe Zeng
- performance (https://github.com/njzjz/mddatasetbuilder/commit/1b74a7910e35f79e93ab1132565ba5f0df632148) by Jinzhe Zeng
- cython (https://github.com/njzjz/mddatasetbuilder/commit/9f93e78f1c502540474121beddd4db7ca4f86601) by Jinzhe Zeng
- bugfix (https://github.com/njzjz/mddatasetbuilder/commit/93f12c14e658722e3b2900999e19976efa4d1270) by Jinzhe Zeng
- bugfix (https://github.com/njzjz/mddatasetbuilder/commit/31dd662b0d3653f3d34eb2330547f4d2b6c82da9) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] about 7 years ago
mddatasetbuilder - v1.1.8
v1.1.8 (2019-02-05)
:bug: Bug Fixes
- test (https://github.com/njzjz/mddatasetbuilder/commit/de5dc56442b008aa05da608e4f6542c4eee398d1) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] about 7 years ago
mddatasetbuilder - v1.1.7
v1.1.7 (2019-02-03)
:bug: Bug Fixes
- try pip cache (https://github.com/njzjz/mddatasetbuilder/commit/07549b157b0ba0f66ac397915b11b9aa14d5d8bb) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] about 7 years ago
mddatasetbuilder - v1.1.6
v1.1.6 (2019-02-03)
:bug: Bug Fixes
- tox skip (https://github.com/njzjz/mddatasetbuilder/commit/893ffb62e0a74677ab43dffa1ca3a3ff46b95eae) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] about 7 years ago
mddatasetbuilder - v1.1.5
v1.1.5 (2019-02-02)
:bug: Bug Fixes
- remove js programming language (https://github.com/njzjz/mddatasetbuilder/commit/5dc753048c9f9b2b48b7fc476a3ffa48e01b4cca) by Jinzhe Zeng
- readme python version (https://github.com/njzjz/mddatasetbuilder/commit/04385e3eec67cab9e7cb1683d720715f5ad2305c) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] about 7 years ago
mddatasetbuilder - v1.1.4
v1.1.4 (2019-02-01)
:bug: Bug Fixes
- coveralls (https://github.com/njzjz/mddatasetbuilder/commit/c1ae1e182e104af81b60bb8b48c5c491bebd83ba) by Jinzhe Zeng
- Python
Published by conventional-release-bot[bot] about 7 years ago