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onmaster

Commits on Nov 7, 2026
- ci(windows): run installed-wheel checks for pushes and pytest.ini changes (#3594)
  psiQAQ
  authored
  6037f7c
Commits on Nov 5, 2026
- Use dispersion 1.7.0 for D3(CSO), analytical Hessians and ghost handling (#3588)
  
  JiashuLiang
  and
  TRAE CLI
  authored
  38e8382
Commits on Oct 31, 2026
- support dft3c (#3403)
  
  jeanwsr
  and
  sunqm
  authored
  5e2d2b9
Commits on Oct 12, 2026
- Remove Python 3.8 support (#3500)
  jeanwsr
  authored
  b6fdc9e
Commits on Oct 7, 2026
- trexio: validate the written files with trexio-validate, and fix what it found (#3463)
  
  susilehtola
  and
  claude
  authored
  2afb287
Commits on Oct 6, 2026
- Add ROMP2, implement correct non-canonical MP2 (#3471)
  
  jeanwsr
  and
  sunqm
  authored
  67d71e5
Commits on Sep 20, 2026
- [FEATURE TRANSFER] Transfer the TREX-IO Module from PySCF-forge to PySCF-Core (#3454)
  kousuke-nakano
  authored
  0790e09
Commits on Sep 18, 2026
- add file condition for linux/mac ci
  
  jeanwsr
  authored and
  sunqm
  committed
  8fc752a
Commits on Sep 17, 2026
- reduce oversubscription in CI (#3453)
  chillenb
  authored
  34e5aa0
Commits on Sep 14, 2026
- ignore/fix ruff 0.16 new errors (#3358)
  
  jeanwsr
  and
  sunqm
  authored
  e4bf906
Commits on Sep 13, 2026
- ci: publish Windows wheels to PyPI (follow-up to #3328) (#3424)
  psiQAQ
  authored
  60fe819
Commits on Aug 25, 2026
- fix two problem mentioned in pr 3393
  
  jeanwsr
  authored and
  sunqm
  committed
  daef6a8
Commits on Aug 24, 2026
- ci(windows): run the installed-wheel tests in parallel (#3417)
  JustinKyleKirkland
  authored
  b856323
Commits on Aug 23, 2026
- update multi thread test
  
  jeanwsr
  authored and
  sunqm
  committed
  83a2227
Commits on Aug 19, 2026
- Add Windows installed-wheel CI (#3328)
  
  psiQAQ
  and
  Tridentmatsuno
  authored
  94d4dc8
Commits on Aug 15, 2026
- Run the CI test suite in parallel worker processes (#3393)
  JustinKyleKirkland
  authored
  0f718fe
Commits on Aug 8, 2026
- Fetch libxc 7.1.2 (#3336)
  
  susilehtola
  and
  sunqm
  authored
  7ab7344
Commits on Aug 3, 2026
- Modify x2c tdscf tests due to numerical uncerntainty (#3365)
  sunqm
  authored
  80a2bad
Commits on Jul 27, 2026
- try to downgrade ruff
  
  MatthewRHermes
  authored and
  sunqm
  committed
  0a6fdd5
Commits on Jul 17, 2026
- Update github actions
  sunqm
  committed
  e05f35d
Commits on Jul 9, 2026
- Use the DFTD4 recommended variants for wb97x-d4 (#3224)
  sunqm
  authored
  ccbc3ca
Commits on Jun 23, 2026
- X2C Bug Fixes (#3280)
  sunqm
  authored
  49e87cc
Commits on Jun 22, 2026
- use newer pyberny and numpy in ci (#3279)
  jeanwsr
  authored
  4d4f38f
Commits on Jun 13, 2026
- Loosen some tests in adc, gw and tdscf (#3247)
  jeanwsr
  authored
  b90df14
Commits on Apr 6, 2026
- Update tests to improve stability and compatibility (#3178)
  sunqm
  authored
  35abf8d
Commits on Jan 20, 2026
- Pytblis interface (#3068)
  sunqm
  authored
  ae030cb
Commits on Nov 26, 2025
- Fix conda release (#3046)
  sunqm
  authored
  46ce7bc
Commits on Jun 14, 2025
- Update geomeTRIC interface (#2824)
  sunqm
  authored
  708a88f
Commits on May 20, 2025
- Run unittest CI using 4 threads (#2816)
  sunqm
  authored
  a47081e
Commits on Apr 29, 2025
- update conda build in actions
  sunqm
  committed
  5bfb889
Commits on Mar 8, 2025
- Update CI runner to ubuntu-latest
  
  MatthewRHermes
  authored and
  sunqm
  committed
  0d83af7
Commits on Feb 16, 2025
- twine==6.0.1
  
  wxj6000
  authored and
  sunqm
  committed
  36d5967
Commits on Jan 16, 2025
- Add issue templates, encourage other questions in Discussions
  
  tberkel
  authored and
  sunqm
  committed
  2a0f561
Commits on Jan 12, 2025
- Update release pipeline; Disable Fortran extensions on macos-x86_64
  sunqm
  committed
  5fd5f91
Commits on Dec 23, 2024
- Change pypi upload configurations in release pipeline
  sunqm
  committed
  264e36f

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Commits on Dec 23, 2024