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onmaster

Commits on Nov 4, 2026
- fixing a bunch of typos (#3586)
  fchapoton
  authored
  98e436b
Commits on Sep 14, 2026
- ignore/fix ruff 0.16 new errors (#3358)
  
  jeanwsr
  and
  sunqm
  authored
  e4bf906
Commits on Jul 9, 2026
- Cleanup SCF logging and add HOMO-LUMO gap reporting (#3281)
  sunqm
  authored
  5da68a9
Commits on Jun 22, 2026
- use newer pyberny and numpy in ci (#3279)
  jeanwsr
  authored
  4d4f38f
Commits on Mar 28, 2026
- Handle ghost atoms in QM/MM interface (fix #3155)
  sunqm
  committed
  4f6fcf2
Commits on Oct 9, 2025
- Gaussian charge model in QM/MM (#2975)
  sunqm
  authored
  b56f596
Commits on Oct 8, 2025
- QMMM for PBC (#2981)
  
  fishjojo
  and
  MoleOrbitalHybridAnalyst
  authored
  e2ee214
Commits on Sep 19, 2025
- Allow QMMM gradient for MM point charges, not just Gaussian charges (#2959)
  
  henryw7
  and
  sunqm
  authored
  3892bb5
Commits on Dec 19, 2024
- Automatically apply SCF initial guess from existing wavefunction (#2541)
  sunqm
  authored
  08af679
Commits on Jul 10, 2024
- fixing a few typos
  
  fchapoton
  authored and
  sunqm
  committed
  dd4b14c
Commits on Mar 12, 2024
- Improve to_gpu (#2124)
  sunqm
  authored
  4150f85
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 Jul 4, 2023
- Allow Gaussian MM charges (#1677)
  
  fishjojo
  and
  MoleOrbitalHybridAnalyst
  authored
  06fd775
Commits on Mar 21, 2023
- Optimize qmmm interface (issue 1171)
  
  sunqm
  authored and
  fishjojo
  committed
  ade9d02
Commits on Dec 20, 2022
- Use a linearly independent basis in DIIS (#1008)
  
  susilehtola
  and
  sunqm
  authored
  7f4f66b
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 Feb 8, 2020
- For scanner mode, call reset method recursively.
  sunqm
  committed
  38361eb
Commits on Jan 2, 2020
- BUG: try to apply point charges even if memory estimate is negative
  bogdanoff
  committed
  af0d642
Commits on Dec 1, 2019
- QMMM helper functions to create MM-Mole object
  sunqm
  committed
  34ebe87
Commits on Jul 27, 2019
- Remove molecular property methods in DFHF
  sunqm
  committed
  6392bba
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 May 28, 2019
- Merge branch 'master' of ssh://github.com/sunqm/pyscf into dev
  sunqm
  committed
  6ba52f9
- Optimize integral performance for qmmm and solvent
  sunqm
  committed
  96d0c08
Commits on Apr 29, 2019
- Fix qmmm-casci gradients and CCSD gradients scanner
  sunqm
  committed
  877553e
- Register geometry optimizer in Gradients classes
  sunqm
  committed
  ad726ff
Commits on Feb 8, 2019
- Register more methods in SCF class
  sunqm
  committed
  84ea044
Commits on Jan 20, 2019
- Fix qmmm itrf
  sunqm
  committed
  9cf22fe
- Fix QM/MM gradients when called as_scanner in geometry optimization
  sunqm
  committed
  8d632ba
Commits on Dec 29, 2018
- Use getattr to replace hasattr
  sunqm
  committed
  b5b93e1
Commits on Nov 6, 2018
- Merge branch 'master' of ssh://github.com/sunqm/pyscf into dev
  sunqm
  committed
  aecf86d
- Fix bug in hessian
  sunqm
  committed
  785d5b6

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Commits on Nov 4, 2026

Commits on Sep 14, 2026

Commits on Jul 9, 2026

Commits on Jun 22, 2026

Commits on Mar 28, 2026

Commits on Oct 9, 2025

Commits on Oct 8, 2025

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Commits on Jul 10, 2024

Commits on Mar 12, 2024

Commits on Oct 31, 2023

Commits on Oct 16, 2023

Commits on Oct 15, 2023

Commits on Jul 4, 2023

Commits on Mar 21, 2023

Commits on Dec 20, 2022

Commits on Aug 5, 2022

Commits on May 16, 2022

Commits on Feb 8, 2020

Commits on Jan 2, 2020

Commits on Dec 1, 2019

Commits on Jul 27, 2019

Commits on Jul 26, 2019

Commits on Jul 25, 2019

Commits on May 28, 2019

Commits on Apr 29, 2019

Commits on Feb 8, 2019

Commits on Jan 20, 2019

Commits on Dec 29, 2018

Commits on Nov 6, 2018