Commits

Commits on Sep 20, 2026

Secondary grids for SCF response functions (#3439)
jeanwsr
authored
08235bf
[FEATURE TRANSFER] Transfer the TREX-IO Module from PySCF-forge to PySCF-Core (#3454)
kousuke-nakano
authored
0790e09
Update UHF failed convergence print statement to print the number of cycles actually completed instead of max_cycles. Helpful for particularly unstable solutions which may fail to converge during t…

ndolin
authored and
sunqm
committed
333b6a7

Commits on Sep 18, 2026

Speed up Gamma-point PBC RCCSD (#3452)
hhjhhaaa
authored
55b73b6
Add opt-in agent recipes (#3438)
sunqm
authored
ec49576
Honor INVALID_ORBITAL_ENERGY in KMP2 get_frozen_mask so the mask matches get_nmo. (#3451)

shaneraphel
and
cursoragent
authored
8cacce3
Recover the Monkhorst-Pack mesh in _make_rdm1_meta instead of the rcut-bounded supercell. (#3450)

shaneraphel
and
cursoragent
authored
3b7e34f
Unignore a few ruff rules (#3455)
jeanwsr
authored
0b8e5e0
add file condition for linux/mac ci

jeanwsr
authored and
sunqm
committed
8fc752a

Commits on Sep 17, 2026

reduce oversubscription in CI (#3453)
chillenb
authored
34e5aa0

Commits on Sep 16, 2026

Optimization of SA-CASSCF Nuclear Gradients (#3444)
JangidBhavnesh
authored
9318fcc

Commits on Sep 15, 2026

Simplify caspt2 function (#3445)
sunqm
authored
40f0dd2

Commits on Sep 14, 2026

Analytic nuclear gradients for DF-CCSD and DF-CCSD(T) (#3426)

JustinKyleKirkland
and
claude
authored
9f1d317
ignore/fix ruff 0.16 new errors (#3358)

jeanwsr
and
sunqm
authored
e4bf906

Commits on Sep 13, 2026

Internally Contracted CASPT2 (#3401)
hczhai
authored
fdcab32
update pyscf paper

fishjojo
authored and
sunqm
committed
74b07df
ci: publish Windows wheels to PyPI (follow-up to #3328) (#3424)
psiQAQ
authored
60fe819

Commits on Sep 10, 2026

Fix state-specific mcpdft (#3440)
jeanwsr
authored
8b11d21

Commits on Sep 6, 2026

Analytic nuclear gradients for GHF and GKS (#3420)
JustinKyleKirkland
authored
8006b71

Commits on Sep 2, 2026

Fixing the LPDFT CI vector for the State-average mix solvers (#3432)
JangidBhavnesh
authored
1d623af

Commits on Aug 25, 2026

fix two problem mentioned in pr 3393

jeanwsr
authored and
sunqm
committed
daef6a8
Bug fix and update `pbc.tools.precompute_exx` (#3412)
hongzhouye
authored
5d34ca1
reduce Coov to C2v, not D2h (#3422)
kevinsung
authored
e3f6da5
Support specifying the solvent name in PCM (#3416)
JustinKyleKirkland
authored
254d3a9

Commits on Aug 24, 2026

ci(windows): run the installed-wheel tests in parallel (#3417)
JustinKyleKirkland
authored
b856323

Commits on Aug 23, 2026

update multi thread test

jeanwsr
authored and
sunqm
committed
83a2227

Commits on Aug 19, 2026

Commits on Aug 18, 2026

Normalize the initial CIAH trial vector; match sa4 conv_tol to its assertion (#3406)

psiQAQ
and
unknown
authored
3ddb2d5
test(cc): relax rccsd update_amps t1 fingerprint to six places (#3407)

psiQAQ
and
unknown
authored
85206a8