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Releases: deepmodeling/reacnetgenerator

v1.6.14

03 Oct 19:33
@njzjz njzjz
v1.6.14
ac39c96
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v1.6.14 Latest
Latest

What's Changed

Bugfix

Documentation

Dependencies update

  • build(deps-dev): bump sass from 1.77.0 to 1.77.1 in /reacnetgenerator/static/webpack by @dependabot in #2228
  • build(deps): bump pypa/cibuildwheel from 2.17 to 2.18 by @dependabot in #2229
  • build(deps): bump braces from 3.0.2 to 3.0.3 in /reacnetgenerator/static/webpack by @dependabot in #2245
  • build(deps): bump magnific-popup from 1.1.0 to 1.2.0 in /reacnetgenerator/static/webpack by @dependabot in #2243
  • build(deps): bump CodSpeedHQ/action from 2 to 3 by @dependabot in #2259
  • build(deps): bump pypa/cibuildwheel from 2.19 to 2.20 by @dependabot in #2260
  • build(deps-dev): bump cssnano-preset-advanced from 7.0.1 to 7.0.5 in /reacnetgenerator/static/webpack by @dependabot in #2262
  • build(deps-dev): bump css-loader from 7.1.1 to 7.1.2 in /reacnetgenerator/static/webpack by @dependabot in #2234
  • build(deps): bump pypa/cibuildwheel from 2.20 to 2.21 by @dependabot in #2271
  • build(deps): bump docker/build-push-action from 5 to 6 by @dependabot in #2247
  • build(deps-dev): bump sass from 1.77.1 to 1.79.4 in /reacnetgenerator/static/webpack by @dependabot in #2277
  • build(deps): bump jsrender from 1.0.14 to 1.0.15 in /reacnetgenerator/static/webpack by @dependabot in #2269
  • build(deps-dev): bump cssnano from 7.0.1 to 7.0.6 in /reacnetgenerator/static/webpack by @dependabot in #2268
  • build(deps-dev): bump postcss from 8.4.38 to 8.4.47 in /reacnetgenerator/static/webpack by @dependabot in #2272
  • build(deps-dev): bump webpack from 5.91.0 to 5.95.0 in /reacnetgenerator/static/webpack by @dependabot in #2276
  • build(deps-dev): bump cssnano-preset-advanced from 7.0.5 to 7.0.6 in /reacnetgenerator/static/webpack by @dependabot in #2279
  • build(deps-dev): bump mini-css-extract-plugin from 2.9.0 to 2.9.1 in /reacnetgenerator/static/webpack by @dependabot in #2280
  • build(deps-dev): bump sass-loader from 14.2.1 to 16.0.2 in /reacnetgenerator/static/webpack by @dependabot in #2281
  • chore: bump pyright to 1.1.363 by @njzjz in #2232

CI/CD

Full Changelog: v1.6.13...v1.6.14

Contributors

njzjz, dependabot, and njzjz-bot
Assets 2
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v1.6.13

09 May 23:35
@njzjz njzjz
v1.6.13
9a993d0
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v1.6.13

What's Changed

Enhancement

  • feat: add NumPy 2.0 support by @njzjz in #2183
  • feat(build): Add Git archives version files by @njzjz-bot in #2194
  • chore: faster check_zero_signal by @njzjz in #2213
  • chore: temporarily use pure Python implementation of idx_to_signal by @njzjz in #2214
  • support python -m reacnetgenerator by @njzjz in #2212
  • refact: refactor merging iso using VF2 by @njzjz in #2221
  • feat: lazy import to ensure cli performance by @njzjz in #2224
  • test: add benchmark for cli by @njzjz in #2222

Build

Documentation

CI/CD

Dependencies update

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Contributors

renovate, njzjz, and 2 other contributors
Assets 2
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v1.6.12

06 Jan 07:24
@njzjz njzjz
v1.6.12
c057399
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v1.6.12

Breaking change

  • breaking: remove implicit Hs from RDKit SMILES by @njzjz in #2102
    As pointed out by #2087, the current output SMILES contains implicit Hs, making the output SMILES unclear. They are removed now.

Bugfix

CI/CD

Dependency update

  • chore(deps): lock file maintenance by @renovate in #2074
  • chore(deps): update dependency cssnano to v6.0.2 by @renovate in #2077
  • chore(deps): update dependency regenerator-runtime to v0.14.1 by @renovate in #2081
  • chore(deps): lock file maintenance by @renovate in #2082
  • chore(deps): lock file maintenance by @renovate in #2083
  • chore(deps): update dependency html-webpack-plugin to v5.6.0 by @renovate in #2084
  • chore(deps): lock file maintenance by @renovate in #2089
  • chore(deps): update dependency sass-loader to v13.3.3 by @renovate in #2090
  • chore(deps): update dependency cssnano-preset-advanced to v6.0.2 by @renovate in #2078
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #2075
  • chore(deps): update dependency postcss-loader to v7.3.4 by @renovate in #2091
  • chore(deps): update dependency terser-webpack-plugin to v5.3.10 by @renovate in #2092
  • chore(deps): update dependency sass to v1.69.6 by @renovate in #2093
  • chore(deps): lock file maintenance by @renovate in #2094
  • chore(deps): update dependency sass to v1.69.7 by @renovate in #2096
  • chore(deps): update dependency cssnano to v6.0.3 by @renovate in #2098
  • chore(deps): update dependency cssnano-preset-advanced to v6.0.3 by @renovate in #2099
  • chore(deps): update dependency postcss to v8.4.33 by @renovate in #2100
  • chore(deps): update dependency postcss-import to v16 by @renovate in #2097
  • chore(deps): update actions/deploy-pages action to v4 by @renovate in #2085
  • chore(deps): update actions/download-artifact action to v4 by @renovate in #2079
  • chore(deps): update github/codeql-action action to v3 by @renovate in #2076
  • deprecate query-string by @njzjz in #2103

Full Changelog: v1.6.11...v1.6.12

Contributors

renovate, njzjz, and pre-commit-ci
Assets 2
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v1.6.11

07 Dec 22:07
@njzjz njzjz
v1.6.11
8909e63
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v1.6.11

Enhancement

  • set default nproc to the number of logical CPUs the current process can use by @njzjz in #2062
  • requires numpy<2 since oldest-supported-numpy is used by @njzjz in #2073

Bugfix

  • set encoding to utf-8 when opening package data by @njzjz in #2058

Documentation

  • docs: add docstring for _getbondfromcrd by @njzjz in #2055

CI/CD

Dependencies

Full Changelog: v1.6.10...v1.6.11

Contributors

renovate, njzjz, and pre-commit-ci
Assets 2
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v1.6.10

25 Oct 23:05
@njzjz njzjz
v1.6.10
a6fb566
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v1.6.10

What's Changed

  • fix pypa/gh-action-pypi-publish tag by @njzjz in #2046

Full Changelog: v1.6.9...v1.6.10

Contributors

njzjz
Assets 2
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v1.6.9

25 Oct 22:00
@njzjz njzjz
v1.6.9
2c0cbc1
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v1.6.9

Support Python 3.12

Enhancement

Documentation

Tests/CI/CD

Dependencies

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Contributors

renovate, njzjz, and 2 other contributors
Assets 2
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v1.6.8

13 Nov 23:00
@njzjz njzjz
v1.6.8
a3f8f9e
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v1.6.8

Bugfix

Note: calculate_rate in previous versions gives wrong results. Please upgrade to the new version.

Other changes

Full Changelog: v1.6.7...v1.6.8

Contributors

renovate and njzjz
Assets 2
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v1.6.7

05 Nov 10:37
@njzjz njzjz
v1.6.7
423b1e5
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v1.6.7

What's Changed

  • fix: move docutils deps to tox.ini by @njzjz in #1772

Full Changelog: v1.6.6...v1.6.7

Contributors

njzjz
Assets 2
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v1.6.6

05 Nov 09:29
@njzjz njzjz
v1.6.6
639eee7
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v1.6.6

What's Changed

Full Changelog: v1.6.5...v1.6.6

Contributors

renovate and njzjz
Assets 2
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v1.6.5

20 Oct 23:07
@njzjz njzjz
v1.6.5
8227057
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v1.6.5

What's Changed

  • chore(deps): update dependency postcss to v8.4.17 by @renovate in #1716
  • chore(deps): lock file maintenance by @renovate in #1717
  • chore(deps): update dependency bootstrap to v5.2.2 by @renovate in #1718
  • chore(deps): update dependency sass-loader to v13.1.0 by @renovate in #1719
  • chore(deps): lock file maintenance by @renovate in #1720
  • chore(deps): update dependency postcss to v8.4.18 by @renovate in #1721
  • chore(deps): update dependency regenerator-runtime to v0.13.10 by @renovate in #1722
  • fix coverage for multiprocessing by @njzjz in #1723
  • fetch nodejs from pypi by @njzjz in #1724
  • migrate from setup.py to pyproject.yaml by @njzjz in #1726
  • pin nodejs to 16; rollback to manylinux_2014 by @njzjz in #1727
  • move cibuildwheel config to pyproject.toml by @njzjz in #1728
  • use pypi nodejs to build docs by @njzjz in #1729
  • remove precss by @njzjz in #1731
  • switch to VF2; fallback when RDKit throws error by @njzjz in #1730
  • update project classifiers by @njzjz in #1733
  • use specific package level logger; update metadata by @njzjz in #1732
  • fix conda recipe; revise docs by @njzjz in #1734
  • replace optimize-css-assets-webpack-plugin with css-minimizer-webpack-plugin by @njzjz in #1735
  • chore(deps): lock file maintenance by @renovate in #1736
  • show formula in selects by @njzjz in #1737
  • switch from VF2 to SMILES but fallback to VF2 when failed by @njzjz in #1738
  • build wheels on more platforms by @njzjz in #1739
  • minify docs by @njzjz in #1740

Full Changelog: v1.6.4...v1.6.5

Contributors

renovate and njzjz
Assets 2
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