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onmaster

Commits on Nov 2, 2026
- Fix numerical and API defects (#3532)
  sunqm
  authored
  5ae46b6
Commits on Sep 14, 2026
- ignore/fix ruff 0.16 new errors (#3358)
  
  jeanwsr
  and
  sunqm
  authored
  e4bf906
Commits on Jun 10, 2026
- handle NamedTemporaryFile on windows (#3229)
  jeanwsr
  authored
  4330efa
Commits on Jun 8, 2026
- Support complex orbitals in GCCSD; enable SOC Hamiltonian for GCCSD (#3225)
  sunqm
  authored
  8f0d691
Commits on Jun 7, 2026
- use dll wrappers on windows (#3241)
  jeanwsr
  authored
  d6af026
Commits on Dec 18, 2024
- a few ao2mo type checks
  
  chillenb
  authored and
  sunqm
  committed
  3ac31c8
Commits on Nov 10, 2024
- limit effects of NumPy 2 type promotion
  
  chillenb
  authored and
  sunqm
  committed
  a19bb91
Commits on Nov 9, 2024
- Integer overflow due to the type casting issue in numpy-2.0 (fix #2481)
  sunqm
  committed
  74840cd
Commits on Oct 27, 2024
- Improve error message for ao2mo module (fix #2473)
  sunqm
  committed
  ed8c68d
Commits on Sep 2, 2024
- More efficient PBC-CDERI loading (#2392)
  
  chillenb
  and
  sunqm
  authored
  5417cc2
Commits on Jun 8, 2024
- allow passing in options when creating HDF5 files (#2218)
  chillenb
  authored
  135db13
Commits on May 23, 2024
- Density fitting performance optimization (re issue #1915) (#2205)
  chillenb
  authored
  1619b1b
Commits on Oct 16, 2023
- no need to inherit from object
  
  fchapoton
  authored and
  sunqm
  committed
  28f3c6b
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 Mar 28, 2023
- Update examples (#1675)
  sunqm
  authored
  2c7d42d
Commits on Mar 16, 2023
- ao2mo from scalar integral to complex GHF orbitals (#1411)
  
  xubwa
  and
  sunqm
  authored
  f39287a
Commits on Mar 8, 2023
- Cell dumps (#1615)
  sunqm
  authored
  1ba101d
Commits on Aug 7, 2022
- Loosen threshold in all tests. Make tests more tolerable to numerical noise (issue #1295)
  sunqm
  committed
  bae1c9c
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 Oct 25, 2021
- Fix numpy warnings for np.complex
  sunqm
  committed
  8a4d973
Commits on Feb 7, 2021
- Fix lint erros in agf2 module
  sunqm
  committed
  7cb2c50
- Update module ao2mo, cc, ci, df wrt flake8 checks
  sunqm
  committed
  a6ef943
- 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
Commits on Dec 16, 2020
- Merge branch 'master' of https://github.com/pyscf/pyscf into dev
  sunqm
  committed
  206a8fb
Commits on Oct 30, 2020
- Remove deprecated h5py attribute ".value"
  sunqm
  committed
  7186be4
Commits on Jul 19, 2020
- Merge pull request #660 from sokolov-group/dev
  sunqm
  authored
  5dc59ac
Commits on Jul 6, 2020
- Merge pull request #8 from pyscf/dev
  ssh2
  authored
  8343776
Commits on Jun 26, 2020
- Changes to UADC outcore
  Samragni-93
  committed
  019ab44
Commits on Jun 22, 2020
- Completed outcore for IP-ADC(3)
  Samragni-93
  committed
  9dc2b49
Commits on Jun 21, 2020
- Completed outcore EA-ADC
  Samragni-93
  committed
  5f407dc
- Data type checks in casci, ao2mo, and fci
  sunqm
  committed
  23edc3e
Commits on Mar 27, 2020
- Handel __del__ method in unittests
  sunqm
  committed
  42a3f10

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Commits on Oct 25, 2021

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Commits on Oct 30, 2020

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Commits on Jun 26, 2020

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Commits on Jun 21, 2020

Commits on Mar 27, 2020