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onmaster

Commits on Nov 4, 2026
- fixing a bunch of typos (#3586)
  fchapoton
  authored
  98e436b
Commits on Nov 2, 2026
- Fix numerical and API defects (#3532)
  sunqm
  authored
  5ae46b6
Commits on Oct 17, 2026
- Frozen natural orbitals for molecular and periodic post-HF calculations (#3462)
  
  chenningyuan
  and
  ssh2
  authored
  38c9ff7
Commits on Sep 18, 2026
- Unignore a few ruff rules (#3455)
  jeanwsr
  authored
  0b8e5e0
Commits on Sep 14, 2026
- ignore/fix ruff 0.16 new errors (#3358)
  
  jeanwsr
  and
  sunqm
  authored
  e4bf906
Commits on Jun 13, 2026
- Loosen some tests in adc, gw and tdscf (#3247)
  jeanwsr
  authored
  b90df14
Commits on Jun 10, 2026
- handle NamedTemporaryFile on windows (#3229)
  jeanwsr
  authored
  4330efa
Commits on Apr 12, 2026
- Edge case for the frozen attribute (#3145)
  sunqm
  authored
  ec5e284
Commits on Apr 6, 2026
- Make adc work with pytblis
  
  h-larsson
  authored and
  sunqm
  committed
  c8fe72d
Commits on Dec 1, 2025
- New Features and Improvements in the Molecular ADC Module (#3042)
  
  authored
  2a157a1
Commits on Nov 13, 2025
- fix a few typos
  
  fchapoton
  authored and
  sunqm
  committed
  ca55009
Commits on Jul 20, 2025
- Molecular ADC for electronic excitations (EE-ADC) (#2893)
  
  authored
  31ff1e3
Commits on Sep 1, 2024
- Fix PBC-TDDFT bugs and improve TDDFT eigenvalue solver (#2382)
  sunqm
  authored
  2231cec
Commits on Aug 5, 2024
- Updates and bug fixes in the molecular ADC module (#2353)
  
  authored
  71d265c
Commits on Jun 18, 2024
- Add ruff check (#2262)
  sunqm
  authored
  66bd99f
Commits on Nov 11, 2023
- To gpu (#1901)
  sunqm
  authored
  fbd9220
Commits on Oct 31, 2023
- apply "ruff --fix check --select=C40 pyscf"
  
  fchapoton
  authored and
  sunqm
  committed
  14d8882
Commits on Oct 16, 2023
- New features and code refactoring (#1859)
  sunqm
  authored
  923d84c
Commits on Oct 15, 2023
- fix but do not activate W391 (#1885)
  fchapoton
  authored
  59290da
Commits on Aug 24, 2023
- fix some typos (found using codespell) (#1828)
  fchapoton
  authored
  81195b6
Commits on Sep 2, 2022
- Periodic k-point EA/IP-ADC, CVS-IP-ADC, and updates to the molecular EA/IP-ADC (#1349)
  
  authored
  c952ae4
Commits on Aug 7, 2022
- Filter expensive tests
  sunqm
  committed
  2bd16d7
- Handle the issue of opened file limit (#1123)
  sunqm
  committed
  b143f5a
Commits on Aug 5, 2022
- deal with same flake8 errors
  
  verena-neufeld
  authored and
  sunqm
  committed
  3ec1afe
Commits on May 16, 2022
- Update test framework (#1249)
  sunqm
  authored
  ac65240
Commits on May 13, 2021
- Changes variable names to prevent declaration of str
  obackhouse
  committed
  097ffd8
Commits on Mar 22, 2021
- Merge branch 'master' of ssh://github.com/pyscf/pyscf into 2.0
  sunqm
  committed
  5846288
- Reduce size for expensive tests
  sunqm
  committed
  ddc3acb
Commits on Mar 18, 2021
- Merge branch 'dev' of ssh://github.com/pyscf/pyscf into 2.0
  sunqm
  committed
  967f7cf
Commits on Mar 15, 2021
- Fixes for time module in python3.8+
  sunqm
  committed
  42d4dd2
Commits on Mar 9, 2021
- Fix flake8 warnings
  sunqm
  committed
  9fcd91d
Commits on Feb 7, 2021
- Merge branch '2.0' of ssh://github.com/pyscf/pyscf into 2.0
  sunqm
  committed
  2ee8e74
Commits on Feb 2, 2021
- Locally alias time functions in logger
  mtreinish
  committed
  6d9a322
- Addressed PR comments for analyze_eigenvector function
  BigAvocado
  committed
  7d51658
Commits on Feb 1, 2021
- switching branches
  BigAvocado
  committed
  fa5077a

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Commits on Nov 11, 2023

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Commits on Oct 16, 2023

Commits on Oct 15, 2023

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Commits on Sep 2, 2022

Commits on Aug 7, 2022

Commits on Aug 5, 2022

Commits on May 16, 2022

Commits on May 13, 2021

Commits on Mar 22, 2021

Commits on Mar 18, 2021

Commits on Mar 15, 2021

Commits on Mar 9, 2021

Commits on Feb 7, 2021

Commits on Feb 2, 2021

Commits on Feb 1, 2021