Commits

Commits on Oct 8, 2025

QMMM for PBC (#2981)

fishjojo
and
MoleOrbitalHybridAnalyst
authored

Commits on Sep 30, 2025

Commits on Sep 22, 2025

move state_average_mix to CASBase (#2968)
jeanwsr
authored
temporary fix for ci build fail

jeanwsr
authored and
sunqm
committed

Commits on Sep 19, 2025

Raise warnings when computing TDDFT gradients with DF-HF or DF-KS (#2963)
sunqm
authored
Fix inconsistencies in get_coulG and super_cell between supercell and k-point calculations (#2946)
sunqm
authored
Allow QMMM gradient for MM point charges, not just Gaussian charges (#2959)

henryw7
and
sunqm
authored

Commits on Sep 9, 2025

Fix a SMD solvent model interface bug (fix #2954)
sunqm
committed

Commits on Sep 8, 2025

add MC25 functional parameters; add reference for MC23

Dayou-Zhang
authored and
sunqm
committed

Commits on Aug 25, 2025

Small bug fix (#2944)
JangidBhavnesh
authored

Commits on Aug 21, 2025

Remove the misleading warning `exp_to_discard`
sunqm
committed

Commits on Aug 18, 2025

Commits on Aug 13, 2025

Return converged==False is extra cycle failed

henryw7
authored and
sunqm
committed
fix typo

fishjojo
authored and
sunqm
committed

Commits on Aug 12, 2025

Print imaginary frequency as negative frequency in dump_normal_mode()

henryw7
authored and
sunqm
committed
Fix RHF exchange performance by preserving MO information (#2930)

kosm6966
and
kosm6966
authored

Commits on Aug 11, 2025

Commits on Aug 2, 2025

[FEATURE TRANSFER] Transfer MC-PDFT from PySCF-Forge (2/2) (#2908)

MatthewRHermes
and
sunqm
authored

Commits on Jul 31, 2025

Better DFR/UMP2 support for PBC mf

hongzhouye
authored and
sunqm
committed

Commits on Jul 28, 2025

[FEATURE TRANSFER debug] Clean up mcpdft paths (#2907)
MatthewRHermes
authored

Commits on Jul 27, 2025

Implementation of Fixed-Size APC (#2023)

dking072
and
Daniel King
authored

Commits on Jul 23, 2025

Release 2.10 (#2889)
sunqm
authored

Commits on Jul 22, 2025

Commits on Jul 20, 2025