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onmaster

Commits on Jun 10, 2026
- handle NamedTemporaryFile on windows (#3229)
  jeanwsr
  authored
  4330efa
Commits on Apr 6, 2026
- Fix wrong DFMP2 energy when using jkfit in HF and rifit in MP2 (#3182)
  jinyuchem
  authored
  e304435
Commits on Oct 21, 2025
- Improve docstrings (#3003)
  sunqm
  authored
  c15ca8e
Commits on Aug 5, 2024
- Enable pickle serialization (#2269)
  sunqm
  authored
  1f65ec7
Commits on Jul 10, 2024
- fixing a few typos
  
  fchapoton
  authored and
  sunqm
  committed
  dd4b14c
Commits on Jun 1, 2024
- DF dataset naming issue for rsh xc (fix #2236) (#2240)
  sunqm
  authored
  4625a80
Commits on Mar 12, 2024
- Improve to_gpu (#2124)
  sunqm
  authored
  4150f85
Commits on Feb 1, 2024
- Refactor: error checks in C code and updates for GPU4PySCF library (#2048)
  sunqm
  authored
  0e0345b
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
- Fix TDDFT initial guess (#1897)
  sunqm
  authored
  bd1fc41
- New features and code refactoring (#1859)
  sunqm
  authored
  923d84c
Commits on Oct 4, 2023
- Optimize JK builder for short-range ERIs (#1882)
  sunqm
  authored
  824218f
Commits on Jul 4, 2023
- Optimize RSDF, RSJK methods and cleanups (#1622)
  
  sunqm
  and
  fishjojo
  authored
  10ccd82
Commits on Mar 23, 2023
- GDF custom cderi file for rsh functional (#1664)
  sunqm
  authored
  0fd3b93
Commits on Mar 15, 2023
- Density fitting gradients and hessian for RSH functionals (#1630)
  sunqm
  authored
  47d1fe4
Commits on Sep 1, 2022
- Refactor and optimize varous df modules and bugfixes (#1168)
  sunqm
  authored
  cbe0704
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
Commits on Dec 16, 2020
- Refactor prefetch functions in df, pbc.df, and ccsd
  sunqm
  committed
  d1e9b08
Commits on Feb 17, 2020
- Update CHANGELOG
  sunqm
  committed
  d46d578
Commits on Feb 12, 2020
- Fix bug in CCSD, CISD total energy when reference HF is not SCF-converged
  sunqm
  committed
  db64a06
Commits on Nov 12, 2019
- Fix DF tensor prefetch bug
  sunqm
  committed
  b3de814
Commits on Oct 10, 2019
- Fix DF OOM error for large systems
  sunqm
  committed
  de9fb7c
Commits on Sep 22, 2019
- Some bug fixes of DF initialization
  sunqm
  committed
  2d29a04
Commits on Sep 20, 2019
- Adjust DF max_memory
  sunqm
  committed
  993d009
- Fix mcscf test
  sunqm
  committed
  581f595
- IO overhead of df initialization
  sunqm
  committed
  af19208
- Reduce overhead in DF initialization
  sunqm
  committed
  071ef6e
Commits on Jul 26, 2019
- Merge branch 'master' of ssh://github.com/sunqm/pyscf into dev
  sunqm
  committed
  da0924a
Commits on Jul 25, 2019
- Update dump_flags api (issue #391)
  sunqm
  committed
  47b54c1
Commits on Jul 13, 2019
- Fix ao2mo.semi_incore
  sunqm
  committed
  df4f674
- Support RSH functionals in DF and sgX methods
  sunqm
  committed
  b821d99
- Update get_jk interface
  sunqm
  committed
  409d792
Commits on Jan 15, 2019
- Add reset method
  sunqm
  committed
  f905c92

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Commits on Feb 7, 2021

Commits on Feb 2, 2021

Commits on Dec 16, 2020

Commits on Feb 17, 2020

Commits on Feb 12, 2020

Commits on Nov 12, 2019

Commits on Oct 10, 2019

Commits on Sep 22, 2019

Commits on Sep 20, 2019

Commits on Jul 26, 2019

Commits on Jul 25, 2019

Commits on Jul 13, 2019

Commits on Jan 15, 2019