Pull upstream PySCF updates#13

Open

nemeott wants to merge 36 commits into

SamikBose:masterfrom

Commits on May 8, 2026

a few minor code simplifications and formatting in pyscf/tools
fchapoton
committed

Commits on May 9, 2026

Commits on May 11, 2026

Correctly fallback to loading ECP from basis-set-exchange

allenjbTX
authored and
sunqm
committed

Commits on May 14, 2026

upgrade dispersion (#3209)
JiashuLiang
authored

Commits on May 24, 2026

handle stderr on win

jeanwsr
authored and
sunqm
committed

Commits on May 27, 2026

Fix a batch of C-side correctness bugs across pbc, gto, vhf, dft, mcscf, ao2mo, mp, agf2 (#3214)

authored

Commits on Jun 1, 2026

fix cp2k basis missing bug

JiashuLiang
authored and
sunqm
committed

Commits on Jun 3, 2026

Release 2.13.1 (#3232)

sunqm
and
jeanwsr
authored

Commits on Jun 5, 2026

GW improvements: PBC G0W0 (#3222)

authored

Commits on Jun 7, 2026

Commits on Jun 8, 2026

Support complex orbitals in GCCSD; enable SOC Hamiltonian for GCCSD (#3225)
sunqm
authored

Commits on Jun 10, 2026

handle NamedTemporaryFile on windows (#3229)
jeanwsr
authored

Commits on Jun 13, 2026

Commits on Jun 14, 2026

fix: fixed memory over allocation in PCM gradients (fixes #3246)

oliver-s-lee
authored and
sunqm
committed

Commits on Jun 15, 2026

Commits on Jun 16, 2026

Commits on Jun 17, 2026

Fix typo in lpdft (#3267)
MatthewRHermes
authored

Commits on Jun 19, 2026

Implement CABS Singles correction (#3265)
foxtran
authored

Commits on Jun 21, 2026

Commits on Jun 22, 2026