Commits

Commits on Aug 11, 2026

Fix casci and casscf kernel if ci is none (#3394)
cvjjm
authored
14fb931

Commits on Aug 9, 2026

Fix the mixed-spin dvvVV block of the UCCSD(T) response density (#3387)
JustinKyleKirkland
authored
aa2ad20

Commits on Aug 8, 2026

Add pob-DZVP-rev2 and pob-TZVP-rev2 all-electron solid-state basis sets (#3337)
manassharma07
authored
8393965
support DOS via ASE (#3376)
jeanwsr
authored
2d97030
Use the optical dielectric constant of the solvent in non-equilibrium TDDFT (#3386)
JustinKyleKirkland
authored
082e3f4
Fix operator precedence in pbc SCF energy_nuc for the RSJK builder (#3388)
JustinKyleKirkland
authored
6fcb38f
Fetch libxc 7.1.2 (#3336)

susilehtola
and
sunqm
authored
7ab7344

Commits on Aug 6, 2026

fix issue 3063

jeanwsr
authored and
sunqm
committed
2437de1

Commits on Aug 4, 2026

Fix basis projection in nearly linearly dependent basis sets (#3333)
jeanwsr
authored
8496d69

Commits on Aug 3, 2026

Commits on Jul 30, 2026

fix the poscar reading error (#3364)
puzhichen
authored
21aafdc

Commits on Jul 27, 2026

Fix ft_aopair/ft_ao silent broadcasting error for 1D Gv (#3340)
jeanwsr
authored
21256e8
Fix UHF gradients for selected atoms

wtpeter
authored and
sunqm
committed
94564ee
try to downgrade ruff

MatthewRHermes
authored and
sunqm
committed
0a6fdd5

Commits on Jul 26, 2026

(fix)aft.py: convert nij to int (#3356)

lhan67
and
Lin Han
authored
b59f7d5
Fix #3342 (pbc KUHF get_occ when nelecb==0) (#3348)
MatthewRHermes
authored
452fb52

Commits on Jul 25, 2026

fix typo in init in Gradients class (#3345)
helenclifford
authored
d253bdb

Commits on Jul 18, 2026

Release 2.14.0 (#3297)
sunqm
authored
c63a953
Add PBC lo + Refactor molecular lo (#3127)

hongzhouye
and
sunqm
authored
39442a2
example/gw: update 00-simpole_gw.py to new GW implementation interface (#3335)
lijiachen417
authored
d34b735

Commits on Jul 17, 2026

allow customizing functional by param name (#3323)
jeanwsr
authored
a1fcdb0
Update github actions
sunqm
committed
e05f35d

Commits on Jul 16, 2026

Added self-consistent dipole corrections for slab/2D systems (#3260)
afarahva
authored
7e665e9
fix(tdscf): retain raw residual fallback

Tridentmatsuno
authored and
sunqm
committed
a74156a
fix(fci): preserve SCIvector type in __array_wrap__ (#3327)
steps-re
authored
ec000e8
Analytic gradients for CASCI with UHF/RKS/UKS orbitals (#3313)
AndyDurden
authored
d537d6a
fixes bug where AO labels create unexpected matches (#3325)
dustinrb
authored
3b870aa
Add qavg-vSZPs basis and ecp-q-vSZP to PySCF (#3219)
manassharma07
authored
26211ec

Commits on Jul 15, 2026

fix(tdscf): restart degenerate trial subspaces (#3315)

authored
050d290
fix(cc): match degenerate EOM left and right roots (#3316)

psiQAQ
and
Tridentmatsuno
authored
409d929